(6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol

C51H66O12Si — CID 89076397

IUPAC(6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
SMILESC=CC12COC(C)(C)O[C@H]1[C@H](OC)C(O)[C@H](O[C@@H]1C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@H](C)C(OCc3ccc(OC)cc3)[C@@H]1OCc1ccc(OC)cc1)O2
InChIInChI=1S/C51H66O12Si/c1-11-51-33-58-50(6,7)62-47(51)45(55-10)42(52)48(63-51)61-44-41(32-59-64(49(3,4)5,39-18-14-12-15-19-39)40-20-16-13-17-21-40)60-34(2)43(56-30-35-22-26-37(53-8)27-23-35)46(44)57-31-36-24-28-38(54-9)29-25-36/h11-29,34,41-48,52H,1,30-33H2,2-10H3/t34-,41?,42?,43?,44-,45-,46+,47+,48-,51?/m1/s1
InChIKeyXIDMCWMRDRIFFX-OCXCBILOSA-N
MW899.16 g/mol
LogP6.73
Rot. Bonds17

About (6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol

(6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol (PubChem CID 89076397) has the molecular formula C51H66O12Si and a molecular weight of 899.16 g/mol. Its IUPAC name is (6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol.

Molecular Properties

Compound Name(6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
PubChem CID89076397
Molecular FormulaC51H66O12Si
Molecular Weight899.16 g/mol
Exact Mass898.43
IUPAC Name(6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol
SMILESC=CC12COC(C)(C)O[C@H]1[C@H](OC)C(O)[C@H](O[C@@H]1C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@H](C)C(OCc3ccc(OC)cc3)[C@@H]1OCc1ccc(OC)cc1)O2
InChIInChI=1S/C51H66O12Si/c1-11-51-33-58-50(6,7)62-47(51)45(55-10)42(52)48(63-51)61-44-41(32-59-64(49(3,4)5,39-18-14-12-15-19-39)40-20-16-13-17-21-40)60-34(2)43(56-30-35-22-26-37(53-8)27-23-35)46(44)57-31-36-24-28-38(54-9)29-25-36/h11-29,34,41-48,52H,1,30-33H2,2-10H3/t34-,41?,42?,43?,44-,45-,46+,47+,48-,51?/m1/s1
InChIKeyXIDMCWMRDRIFFX-OCXCBILOSA-N
XLogP6.73
TPSA121.76 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.16
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol with MolForge

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Related Compounds

[(3R,4S,6R)-3,5-diacetyloxy-6-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-2-ethenyl-4-methoxyoxan-2-yl]methyl acetate
CID 59269929
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020176
[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
CID 91531895
[(2R,4S,5R)-2-[(3S,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-3-yl]oxy-6-ethenyl-5-hydroxy-4-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] acetate
CID 59269923
(2S,4R,5S)-2-[(3S,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 59583834
(2S,4R,5R)-2-[(3R,4S,6R)-5-[(2R,3R,5R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,3,4-tris(phenylmethoxy)-6-prop-2-enoxycyclohexyl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 89005943
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020179
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 102092373
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-[(2R,3R,4S,5R,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-5-phenylmethoxy-6-prop-2-enoxyoxan-3-yl]oxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 102092374
(2S,3R,4S,5S,6S)-2-[(2R,3S,4S,5R,6R)-6-hydroxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-phenylmethoxyoxan-3-ol
CID 171126595
[(3aS,5S,6R,6aS)-3a-ethenyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-5-yl]methoxy-tert-butyl-diphenylsilane
CID 42624752
(2S,3S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-phenylmethoxyoxane-2,3,4-triol
CID 171125092

Frequently Asked Questions

What is the IUPAC name of (6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol?
The IUPAC name of (6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol (CID 89076397) is (6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol.
What is the SMILES notation for (6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol?
The canonical SMILES for (6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol is C=CC12COC(C)(C)O[C@H]1[C@H](OC)C(O)[C@H](O[C@@H]1C(CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@H](C)C(OCc3ccc(OC)cc3)[C@@H]1OCc1ccc(OC)cc1)O2.
What is the InChIKey of (6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol?
The InChIKey is XIDMCWMRDRIFFX-OCXCBILOSA-N. The full InChI is InChI=1S/C51H66O12Si/c1-11-51-33-58-50(6,7)62-47(51)45(55-10)42(52)48(63-51)61-44-41(32-59-64(49(3,4)5,39-18-14-12-15-19-39)40-20-16-13-17-21-40)60-34(2)43(56-30-35-22-26-37(53-8)27-23-35)46(44)57-31-36-24-28-38(54-9)29-25-36/h11-29,34,41-48,52H,1,30-33H2,2-10H3/t34-,41?,42?,43?,44-,45-,46+,47+,48-,51?/m1/s1.
What are the key properties of (6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol?
(6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol has a molecular weight of 899.16 g/mol, XLogP of 6.73, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,8aS)-6-[(3R,4S,6R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-bis[(4-methoxyphenyl)methoxy]-6-methyloxan-3-yl]oxy-4a-ethenyl-8-methoxy-2,2-dimethyl-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-ol is sourced from PubChem (CID 89076397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).