3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol

C43H62O7Si2 — CID 10996272

IUPAC3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol
SMILESCOc1ccc(CO[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C=CC[C@@H]3O[C@@H]2CCCO)cc1
InChIInChI=1S/C43H62O7Si2/c1-42(2,3)51(8,9)50-41-39(46-30-32-25-27-33(45-7)28-26-32)37(24-17-29-44)49-38-23-16-18-34(48-40(38)41)31-47-52(43(4,5)6,35-19-12-10-13-20-35)36-21-14-11-15-22-36/h10-16,18-22,25-28,34,37-41,44H,17,23-24,29-31H2,1-9H3/t34-,37-,38+,39-,40+,41+/m1/s1
InChIKeyQZPDWFKGMBFLBR-HGWQVHIJSA-N
MW747.13 g/mol
LogP7.80
Rot. Bonds14

About 3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol

3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol (PubChem CID 10996272) has the molecular formula C43H62O7Si2 and a molecular weight of 747.13 g/mol. Its IUPAC name is 3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol
PubChem CID10996272
Molecular FormulaC43H62O7Si2
Molecular Weight747.13 g/mol
Exact Mass746.40
IUPAC Name3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol
SMILESCOc1ccc(CO[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C=CC[C@@H]3O[C@@H]2CCCO)cc1
InChIInChI=1S/C43H62O7Si2/c1-42(2,3)51(8,9)50-41-39(46-30-32-25-27-33(45-7)28-26-32)37(24-17-29-44)49-38-23-16-18-34(48-40(38)41)31-47-52(43(4,5)6,35-19-12-10-13-20-35)36-21-14-11-15-22-36/h10-16,18-22,25-28,34,37-41,44H,17,23-24,29-31H2,1-9H3/t34-,37-,38+,39-,40+,41+/m1/s1
InChIKeyQZPDWFKGMBFLBR-HGWQVHIJSA-N
XLogP7.80
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.13
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol with MolForge

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Related Compounds

[(3S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]-5,6-dimethyloxan-3-yl] acetate;iodomethane
CID 91531895
(2R,3R,4S,4aS,6S,7R,9aS)-6-[(E,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]but-1-enyl]-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrano[3,2-b]oxepin-7-ol
CID 24895434
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
[(2R,3S,4R,5R)-5-azido-6-fluoro-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxyoxan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 11802442
tert-butyl-[[(2S,3S)-3-[3-[(4-methoxyphenyl)methoxy]prop-1-en-2-yl]oxiran-2-yl]methoxy]-diphenylsilane
CID 11283212
2-[(2S,3R,4R,4aS,6R,7R,8aS)-7-[tert-butyl(diphenyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-[(4-methoxyphenyl)methoxy]-4-methyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]acetaldehyde
CID 11083458
2-[(2S,3R,5Z,8R,9S)-8-[tert-butyl(diphenyl)silyl]oxy-9-ethyl-3-[(4-methoxyphenyl)methoxy]-2,3,4,7,8,9-hexahydrooxonin-2-yl]acetaldehyde
CID 11628524
tert-butyl-[2-[(1S,3R,5S,6R,8R,9R,10S,12R)-5-[tert-butyl(dimethyl)silyl]oxy-12-[(E)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]-9-phenylmethoxy-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-en-6-yl]ethoxy]-diphenylsilane
CID 10985732
[6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]cyclohex-3-en-1-yl]methyl benzoate
CID 169262430
[(2S,3S,4R,5R,6R)-6-[2-(benzenesulfonyl)ethyl]-5-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3-methyloxan-2-yl]methoxy-tert-butyl-dimethylsilane
CID 99772740
CID 91298006
CID 91298006
(1R,2S)-1-[(3aS,4R,6S,7aS)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]-3-[(4-methoxyphenyl)methoxy]propane-1,2-diol
CID 102112676

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol?
The IUPAC name of 3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol (CID 10996272) is 3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol is COc1ccc(CO[C@H]2[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3O[C@@H](CO[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C=CC[C@@H]3O[C@@H]2CCCO)cc1.
What is the InChIKey of 3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol?
The InChIKey is QZPDWFKGMBFLBR-HGWQVHIJSA-N. The full InChI is InChI=1S/C43H62O7Si2/c1-42(2,3)51(8,9)50-41-39(46-30-32-25-27-33(45-7)28-26-32)37(24-17-29-44)49-38-23-16-18-34(48-40(38)41)31-47-52(43(4,5)6,35-19-12-10-13-20-35)36-21-14-11-15-22-36/h10-16,18-22,25-28,34,37-41,44H,17,23-24,29-31H2,1-9H3/t34-,37-,38+,39-,40+,41+/m1/s1.
What are the key properties of 3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol?
3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol has a molecular weight of 747.13 g/mol, XLogP of 7.80, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4S,4aS,6R,9aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(4-methoxyphenyl)methoxy]-3,4,4a,6,9,9a-hexahydro-2H-pyrano[3,2-b]oxepin-2-yl]propan-1-ol is sourced from PubChem (CID 10996272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).