(3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol

C34H62O7SSi2 — CID 134877798

IUPAC(3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol
SMILESCCCCC[C@H](O[Si](C)(C)C(C)(C)C)C(O)C([C@@H]1[C@H]2CC(OC)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H62O7SSi2/c1-13-14-16-21-26(40-43(9,10)33(2,3)4)31(35)32(42(36,37)24-19-17-15-18-20-24)30-25-22-29(38-8)39-27(25)23-28(30)41-44(11,12)34(5,6)7/h15,17-20,25-32,35H,13-14,16,21-23H2,1-12H3/t25-,26-,27-,28+,29?,30+,31?,32?/m0/s1
InChIKeyQVXCMFGFZXUVDI-QPTBIPHHSA-N
MW671.10 g/mol
LogP7.95
Rot. Bonds14

About (3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol

(3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol (PubChem CID 134877798) has the molecular formula C34H62O7SSi2 and a molecular weight of 671.10 g/mol. Its IUPAC name is (3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol.

Molecular Properties

Compound Name(3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol
PubChem CID134877798
Molecular FormulaC34H62O7SSi2
Molecular Weight671.10 g/mol
Exact Mass670.38
IUPAC Name(3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol
SMILESCCCCC[C@H](O[Si](C)(C)C(C)(C)C)C(O)C([C@@H]1[C@H]2CC(OC)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C34H62O7SSi2/c1-13-14-16-21-26(40-43(9,10)33(2,3)4)31(35)32(42(36,37)24-19-17-15-18-20-24)30-25-22-29(38-8)39-27(25)23-28(30)41-44(11,12)34(5,6)7/h15,17-20,25-32,35H,13-14,16,21-23H2,1-12H3/t25-,26-,27-,28+,29?,30+,31?,32?/m0/s1
InChIKeyQVXCMFGFZXUVDI-QPTBIPHHSA-N
XLogP7.95
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.10
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-ol
CID 16104626
[(3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-yl]oxy-tert-butyl-dimethylsilane
CID 13845490
(3S)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol
CID 71584617
(2R,4R)-1-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]-6,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyl-3-methylidenenonan-2-ol
CID 134845592
(2R,3R,4S)-1-(benzenesulfonylmethyl)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-(dimethoxymethyl)cyclopentan-1-ol
CID 134982164
(3R)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol
CID 139246895
1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)-4-methyloctan-2-ol
CID 22803711
1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)-7-methyloctan-2-ol
CID 22803712
1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)butan-2-ol
CID 22803713
1-[(3aS,6aR)-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfinyl)octan-2-ol
CID 22803714
(3aS,6aR)-4-[1-(benzenesulfinyl)-2-hydroxyoctyl]-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-5-ol
CID 22803715
(3aR,4R,5R,6aS)-4-(benzenesulfonylmethyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2,5-diol
CID 57653212

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol?
The IUPAC name of (3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol (CID 134877798) is (3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol.
What is the SMILES notation for (3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol?
The canonical SMILES for (3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol is CCCCC[C@H](O[Si](C)(C)C(C)(C)C)C(O)C([C@@H]1[C@H]2CC(OC)O[C@H]2C[C@H]1O[Si](C)(C)C(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol?
The InChIKey is QVXCMFGFZXUVDI-QPTBIPHHSA-N. The full InChI is InChI=1S/C34H62O7SSi2/c1-13-14-16-21-26(40-43(9,10)33(2,3)4)31(35)32(42(36,37)24-19-17-15-18-20-24)30-25-22-29(38-8)39-27(25)23-28(30)41-44(11,12)34(5,6)7/h15,17-20,25-32,35H,13-14,16,21-23H2,1-12H3/t25-,26-,27-,28+,29?,30+,31?,32?/m0/s1.
What are the key properties of (3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol?
(3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol has a molecular weight of 671.10 g/mol, XLogP of 7.95, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3aR,4R,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxyoctan-2-ol is sourced from PubChem (CID 134877798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).