(2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol

C40H76O7SSi2 — CID 11767854

IUPAC(2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol
SMILESCC(C)[C@H]1OC(C)(C)O[C@@H]1C[C@H](C)C(C(O)C[C@H](C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C40H76O7SSi2/c1-27(2)35-33(44-40(13,14)45-35)26-30(6)37(48(42,43)31-22-20-19-21-23-31)32(41)24-29(5)25-34(46-49(15,16)38(7,8)9)36(28(3)4)47-50(17,18)39(10,11)12/h19-23,27-30,32-37,41H,24-26H2,1-18H3/t29-,30-,32?,33+,34+,35+,36+,37?/m0/s1
InChIKeyOSIXZALKWMQSSH-XSNDPHQHSA-N
MW757.28 g/mol
LogP10.25
Rot. Bonds17

About (2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol

(2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol (PubChem CID 11767854) has the molecular formula C40H76O7SSi2 and a molecular weight of 757.28 g/mol. Its IUPAC name is (2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol.

Molecular Properties

Compound Name(2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol
PubChem CID11767854
Molecular FormulaC40H76O7SSi2
Molecular Weight757.28 g/mol
Exact Mass756.49
IUPAC Name(2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol
SMILESCC(C)[C@H]1OC(C)(C)O[C@@H]1C[C@H](C)C(C(O)C[C@H](C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C40H76O7SSi2/c1-27(2)35-33(44-40(13,14)45-35)26-30(6)37(48(42,43)31-22-20-19-21-23-31)32(41)24-29(5)25-34(46-49(15,16)38(7,8)9)36(28(3)4)47-50(17,18)39(10,11)12/h19-23,27-30,32-37,41H,24-26H2,1-18H3/t29-,30-,32?,33+,34+,35+,36+,37?/m0/s1
InChIKeyOSIXZALKWMQSSH-XSNDPHQHSA-N
XLogP10.25
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.28
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol with MolForge

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10008618
[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 44303478
[(2S)-1-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-3-methoxy-5-prop-2-enyloxolan-2-yl]-3-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]oxy-tert-butyl-dimethylsilane
CID 58991065
3-((2S,5S)-5-(2-((2S,4R,6R)-6-(((2S,3S,4R,5R)-5-((S)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)methyl)-4-methyl-5-methylenetetrahydro-2H-pyran-2-yl)ethyl)-4-methylenetetrahydrofuran-2-yl)propan-1-ol
CID 71573317
[(4R,5S,6S)-8-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethyloctoxy]-tert-butyl-diphenylsilane
CID 10438503
(2S,3R,4S,10S,11S,14S)-1,9-bis(benzenesulfonyl)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4,10,14-tetramethylhexadec-15-en-7-ol
CID 11104839
(2S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-3-ol
CID 11408460
[(2E)-2-[(2S,3S,5S,6R)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-2-methoxy-3,5-bis(triethylsilyloxy)-6-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]oxan-4-ylidene]ethoxy]-triethylsilane
CID 11491406
(2S,3S,6S)-2-[1-(benzenesulfonyl)-2-methylpropan-2-yl]-6-[(2R,3R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]butyl]-2-methoxyoxan-3-ol
CID 11787051
[(1R)-1-[(2S,5R)-5-[(2S)-5-(benzenesulfonyl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]ethoxy]-tert-butyl-dimethylsilane
CID 52920662
(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
CID 132528217
[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]methanol
CID 134844713

Frequently Asked Questions

What is the IUPAC name of (2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol?
The IUPAC name of (2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol (CID 11767854) is (2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol.
What is the SMILES notation for (2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol?
The canonical SMILES for (2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol is CC(C)[C@H]1OC(C)(C)O[C@@H]1C[C@H](C)C(C(O)C[C@H](C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol?
The InChIKey is OSIXZALKWMQSSH-XSNDPHQHSA-N. The full InChI is InChI=1S/C40H76O7SSi2/c1-27(2)35-33(44-40(13,14)45-35)26-30(6)37(48(42,43)31-22-20-19-21-23-31)32(41)24-29(5)25-34(46-49(15,16)38(7,8)9)36(28(3)4)47-50(17,18)39(10,11)12/h19-23,27-30,32-37,41H,24-26H2,1-18H3/t29-,30-,32?,33+,34+,35+,36+,37?/m0/s1.
What are the key properties of (2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol?
(2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol has a molecular weight of 757.28 g/mol, XLogP of 10.25, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S,8R,9R)-3-(benzenesulfonyl)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-1-[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]-2,6,10-trimethylundecan-4-ol is sourced from PubChem (CID 11767854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).