(2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane

C65H110O15Si2 — CID 157219782

IUPAC(2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane
SMILESC.C.C=C[C@@H](OCc1ccc(OC)cc1)[C@@H](C)CC(=O)C[C@H](C)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.COc1ccc(CO[C@@H]2C(O)O[C@]3(C[C@H](C)[C@@H]4O[C@@H]5CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]5C[C@@H]4O3)C[C@@H]2C)cc1
InChIInChI=1S/C32H52O7Si.C31H50O8Si.2CH4/c1-11-27(36-19-23-12-14-25(35-10)15-13-23)21(2)16-24(33)17-22(3)30-26(34)18-28-29(38-30)20-37-40(39-28,31(4,5)6)32(7,8)9;1-19-15-31(16-20(2)27(28(32)38-31)34-17-21-10-12-22(33-9)13-11-21)37-24-14-23-25(36-26(19)24)18-35-40(39-23,29(3,4)5)30(6,7)8;;/h11-15,21-22,26-30,34H,1,16-20H2,2-10H3;10-13,19-20,23-28,32H,14-18H2,1-9H3;2*1H4/t21-,22-,26-,27+,28+,29+,30-;19-,20-,23+,24-,25+,26-,27-,28?,31+;;/m00../s1
InChIKeyASVNYZUJIFKMSA-SXKAPYRDSA-N
MW1187.75 g/mol
LogP13.33
Rot. Bonds15

About (2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane

(2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane (PubChem CID 157219782) has the molecular formula C65H110O15Si2 and a molecular weight of 1187.75 g/mol. Its IUPAC name is (2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane.

Molecular Properties

Compound Name(2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane
PubChem CID157219782
Molecular FormulaC65H110O15Si2
Molecular Weight1187.75 g/mol
Exact Mass1186.74
IUPAC Name(2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane
SMILESC.C.C=C[C@@H](OCc1ccc(OC)cc1)[C@@H](C)CC(=O)C[C@H](C)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.COc1ccc(CO[C@@H]2C(O)O[C@]3(C[C@H](C)[C@@H]4O[C@@H]5CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]5C[C@@H]4O3)C[C@@H]2C)cc1
InChIInChI=1S/C32H52O7Si.C31H50O8Si.2CH4/c1-11-27(36-19-23-12-14-25(35-10)15-13-23)21(2)16-24(33)17-22(3)30-26(34)18-28-29(38-30)20-37-40(39-28,31(4,5)6)32(7,8)9;1-19-15-31(16-20(2)27(28(32)38-31)34-17-21-10-12-22(33-9)13-11-21)37-24-14-23-25(36-26(19)24)18-35-40(39-23,29(3,4)5)30(6,7)8;;/h11-15,21-22,26-30,34H,1,16-20H2,2-10H3;10-13,19-20,23-28,32H,14-18H2,1-9H3;2*1H4/t21-,22-,26-,27+,28+,29+,30-;19-,20-,23+,24-,25+,26-,27-,28?,31+;;/m00../s1
InChIKeyASVNYZUJIFKMSA-SXKAPYRDSA-N
XLogP13.33
TPSA168.29 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.75
LogP ≤ 513.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane with MolForge

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Related Compounds

2-[(2S,2'S,3'S,3aS,4'S,5R,7S,7aS)-2-[(4S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3'-[(4-methoxyphenyl)methoxy]-4',7-dimethylspiro[2,3,3a,6,7,7a-hexahydrofuro[3,2-b]pyran-5,6'-oxane]-2'-yl]ethanol
CID 11051036
(E)-10-[3-[tert-butyl(dimethyl)silyl]oxy-5-methyl-6-propyloxan-2-yl]-1-[4,7-dimethyl-2,3-di(propan-2-yl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-5-[(4-methoxyphenyl)methoxy]-6-methylundec-3-ene-2,8-dione
CID 167603572
[(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[(2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,2S,6S,7S)-9-iodo-7-[(4-methoxyphenyl)methoxy]-6-methyl-4-oxonon-8-en-2-yl]oxolan-2-yl]butyl] carbamate
CID 175989368
(1S,2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-4,5,6-tris(prop-2-enoxy)cyclohexane-1,2-diol
CID 10502229
benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-2-(2-hydroxyethyl)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;benzyl 2-[(2'S,3R,3'S,4'S,4aS,6S,8S,8aS)-3'-[(4-methoxyphenyl)methoxy]-3,4',8-trimethyl-2-propylspiro[3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6,6'-oxane]-2'-yl]acetate;bis[[[[[[[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;methane
CID 160891082
(2R,3S)-3-[(4-methoxyphenyl)methoxy]pent-4-ene-1,2-diol
CID 102381132
ethyl 2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]acetate
CID 11176826
benzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate
CID 101261594
(3aR,4S,5S,6S,7S,7aR)-4-[(4-methoxyphenyl)methoxy]-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 11877256
(3aR,4S,5S,6R,7R,7aR)-4-[(4-methoxyphenyl)methoxy]-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5,6-diol
CID 124725161
(4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one
CID 11738257
(3aS,4S,5S,6S,7S,7aR)-5,6-bis[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,7-bis(prop-2-enoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 10602538

Frequently Asked Questions

What is the IUPAC name of (2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane?
The IUPAC name of (2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane (CID 157219782) is (2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane.
What is the SMILES notation for (2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane?
The canonical SMILES for (2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane is C.C.C=C[C@@H](OCc1ccc(OC)cc1)[C@@H](C)CC(=O)C[C@H](C)[C@@H]1O[C@@H]2CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]2C[C@@H]1O.COc1ccc(CO[C@@H]2C(O)O[C@]3(C[C@H](C)[C@@H]4O[C@@H]5CO[Si](C(C)(C)C)(C(C)(C)C)O[C@@H]5C[C@@H]4O3)C[C@@H]2C)cc1.
What is the InChIKey of (2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane?
The InChIKey is ASVNYZUJIFKMSA-SXKAPYRDSA-N. The full InChI is InChI=1S/C32H52O7Si.C31H50O8Si.2CH4/c1-11-27(36-19-23-12-14-25(35-10)15-13-23)21(2)16-24(33)17-22(3)30-26(34)18-28-29(38-30)20-37-40(39-28,31(4,5)6)32(7,8)9;1-19-15-31(16-20(2)27(28(32)38-31)34-17-21-10-12-22(33-9)13-11-21)37-24-14-23-25(36-26(19)24)18-35-40(39-23,29(3,4)5)30(6,7)8;;/h11-15,21-22,26-30,34H,1,16-20H2,2-10H3;10-13,19-20,23-28,32H,14-18H2,1-9H3;2*1H4/t21-,22-,26-,27+,28+,29+,30-;19-,20-,23+,24-,25+,26-,27-,28?,31+;;/m00../s1.
What are the key properties of (2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane?
(2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane has a molecular weight of 1187.75 g/mol, XLogP of 13.33, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,7R)-2-[(4aR,6S,7S,8aR)-2,2-ditert-butyl-7-hydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]-7-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-4-one;(1S,3R,3'S,4'S,8R,10S,12R,14S)-6,6-ditert-butyl-3'-[(4-methoxyphenyl)methoxy]-4',14-dimethylspiro[2,5,7,11-tetraoxa-6-silatricyclo[8.4.0.03,8]tetradecane-12,6'-oxane]-2'-ol;methane is sourced from PubChem (CID 157219782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).