(1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol

C27H44O5SSi — CID 10839384

IUPAC(1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol
SMILESCC1=C(CS(=O)(=O)c2ccccc2)[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(C)(C)[C@@H]2[C@H](O)[C@@H]1O
InChIInChI=1S/C27H44O5SSi/c1-18-20(17-33(30,31)19-13-11-10-12-14-19)27(7)21(32-34(8,9)25(2,3)4)15-16-26(5,6)24(27)23(29)22(18)28/h10-14,21-24,28-29H,15-17H2,1-9H3/t21-,22+,23+,24-,27-/m0/s1
InChIKeyRTGPJTRTCVALKC-RPAYPMEESA-N
MW508.80 g/mol
LogP5.35
Rot. Bonds5

About (1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol

(1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol (PubChem CID 10839384) has the molecular formula C27H44O5SSi and a molecular weight of 508.80 g/mol. Its IUPAC name is (1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol
PubChem CID10839384
Molecular FormulaC27H44O5SSi
Molecular Weight508.80 g/mol
Exact Mass508.27
IUPAC Name(1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol
SMILESCC1=C(CS(=O)(=O)c2ccccc2)[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(C)(C)[C@@H]2[C@H](O)[C@@H]1O
InChIInChI=1S/C27H44O5SSi/c1-18-20(17-33(30,31)19-13-11-10-12-14-19)27(7)21(32-34(8,9)25(2,3)4)15-16-26(5,6)24(27)23(29)22(18)28/h10-14,21-24,28-29H,15-17H2,1-9H3/t21-,22+,23+,24-,27-/m0/s1
InChIKeyRTGPJTRTCVALKC-RPAYPMEESA-N
XLogP5.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.80
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol 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

(1S,2R,4aR,5R)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol
CID 100916860
[(1S,2S,4aR,6S,8aR)-1-[2-(benzenesulfonyl)ethyl]-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-2-yl]methanol
CID 56958713
[(3aS,5aS,6R,9aS,9bR)-5-[(1S)-1-(benzenesulfonyl)but-3-enyl]-2,2,4,5a,9,9-hexamethyl-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-6-yl]oxy-tert-butyl-dimethylsilane
CID 11966399
(3S,4R)-3-(benzenesulfonyl)-1-butyl-4-[tert-butyl(dimethyl)silyl]oxypyrrolidin-2-one
CID 101160395
(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 21457240
2-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-ol
CID 4593530
(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11246486
(1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11315459
(1S,7S,8R,8aR)-8-(benzenesulfonyl)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-7-ol
CID 134886788
(2R,4R,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2-methyl-2-phenylsulfanylcyclohexan-1-one
CID 11646651
[(3S,5R,8R,9R,10R,13R,14S)-3-[tert-butyl(dimethyl)silyl]oxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] trifluoromethanesulfonate
CID 24886166
(1R,6S)-2-(benzenesulfonyl)-6-[tert-butyl(dimethyl)silyl]oxycyclohexa-2,4-dien-1-ol
CID 11014022

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol?
The IUPAC name of (1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol (CID 10839384) is (1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol.
What is the SMILES notation for (1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol?
The canonical SMILES for (1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol is CC1=C(CS(=O)(=O)c2ccccc2)[C@@]2(C)[C@@H](O[Si](C)(C)C(C)(C)C)CCC(C)(C)[C@@H]2[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol?
The InChIKey is RTGPJTRTCVALKC-RPAYPMEESA-N. The full InChI is InChI=1S/C27H44O5SSi/c1-18-20(17-33(30,31)19-13-11-10-12-14-19)27(7)21(32-34(8,9)25(2,3)4)15-16-26(5,6)24(27)23(29)22(18)28/h10-14,21-24,28-29H,15-17H2,1-9H3/t21-,22+,23+,24-,27-/m0/s1.
What are the key properties of (1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol?
(1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol has a molecular weight of 508.80 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,5S,8aS)-4-(benzenesulfonylmethyl)-5-[tert-butyl(dimethyl)silyl]oxy-3,4a,8,8-tetramethyl-1,2,5,6,7,8a-hexahydronaphthalene-1,2-diol is sourced from PubChem (CID 10839384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).