(3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol

C43H56O4SSi — CID 11039766

IUPAC(3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol
SMILESC/C1=C\[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H](O)/C(C)=C/[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2=CC[C@@H](C(C)C)[C@]2(C)CC1
InChIInChI=1S/C43H56O4SSi/c1-30(2)37-24-25-38-39(47-49(42(6,7)8,35-16-12-10-13-17-35)36-18-14-11-15-19-36)29-33(5)41(44)40(28-32(4)26-27-43(37,38)9)48(45,46)34-22-20-31(3)21-23-34/h10-23,25,28-30,37,39-41,44H,24,26-27H2,1-9H3/b32-28+,33-29+/t37-,39+,40-,41-,43-/m0/s1
InChIKeyJKJASZZVBJZYKY-FJXXEPSVSA-N
MW697.07 g/mol
LogP8.74
Rot. Bonds7

About (3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol

(3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol (PubChem CID 11039766) has the molecular formula C43H56O4SSi and a molecular weight of 697.07 g/mol. Its IUPAC name is (3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol.

Molecular Properties

Compound Name(3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol
PubChem CID11039766
Molecular FormulaC43H56O4SSi
Molecular Weight697.07 g/mol
Exact Mass696.37
IUPAC Name(3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol
SMILESC/C1=C\[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H](O)/C(C)=C/[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2=CC[C@@H](C(C)C)[C@]2(C)CC1
InChIInChI=1S/C43H56O4SSi/c1-30(2)37-24-25-38-39(47-49(42(6,7)8,35-16-12-10-13-17-35)36-18-14-11-15-19-36)29-33(5)41(44)40(28-32(4)26-27-43(37,38)9)48(45,46)34-22-20-31(3)21-23-34/h10-23,25,28-30,37,39-41,44H,24,26-27H2,1-9H3/b32-28+,33-29+/t37-,39+,40-,41-,43-/m0/s1
InChIKeyJKJASZZVBJZYKY-FJXXEPSVSA-N
XLogP8.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.07
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol with MolForge

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Related Compounds

(3R,4aS,5R,8S,9Z,10aS)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-3,4,4a,5,6,8-hexahydrobenzo[8]annulen-3-ol
CID 10814952
(1R,2S,5S)-1-(benzenesulfinylmethyl)-2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,5-dimethylcyclohex-3-en-1-ol
CID 11285501
(1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol
CID 42599172
(1R,2S)-2-(benzenesulfonylmethyl)-1,2-diphenylbut-3-en-1-ol
CID 102252348
6-[(4-Methylphenyl)sulfonyl-phenylmethyl]cyclohexa-2,4-dien-1-ol
CID 138966369
(1R,4R,6R)-1-[(4-methylphenyl)sulfonylmethyl]-6-phenylcyclohex-2-ene-1,4-diol
CID 139091103
(2E,6E)-1-[(4R,5S)-5-(benzenesulfonylmethyl)-4,5-dimethyl-6-methylidenecyclohexen-1-yl]-8-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol
CID 155934912
(2Z)-4-{[tert-butyl(dimethyl)silyl]oxy}-2-[4-(methylsulfonyl)phenyl]-3-phenylbut-2-en-1-ol
CID 58787782
4-[Tert-butyl(dimethyl)silyl]oxy-2-(4-methylsulfonylphenyl)-3-phenylbut-2-en-1-ol
CID 68866119
(8S,9S,10R,13S,14S,17R)-17-[(2S)-1-hydroxy-1-(4-methylphenyl)sulfonylpropan-2-yl]-10,13-dimethyl-4,7,8,9,11,12,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-ol
CID 69727582
3-(4-Ethylsulfonylphenyl)-2-phenylcyclopent-2-en-1-ol
CID 70298836
1,9,18-Tris(benzenesulfonyl)-3,7,12,16-tetramethyl-1,18-bis(2,6,6-trimethyl-1-cycl ohexen-1-yl)-3,7,11,15-octadecatetraene-2,17-diol
CID 86637461

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol?
The IUPAC name of (3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol (CID 11039766) is (3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol.
What is the SMILES notation for (3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol?
The canonical SMILES for (3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol is C/C1=C\[C@H](S(=O)(=O)c2ccc(C)cc2)[C@@H](O)/C(C)=C/[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2=CC[C@@H](C(C)C)[C@]2(C)CC1.
What is the InChIKey of (3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol?
The InChIKey is JKJASZZVBJZYKY-FJXXEPSVSA-N. The full InChI is InChI=1S/C43H56O4SSi/c1-30(2)37-24-25-38-39(47-49(42(6,7)8,35-16-12-10-13-17-35)36-18-14-11-15-19-36)29-33(5)41(44)40(28-32(4)26-27-43(37,38)9)48(45,46)34-22-20-31(3)21-23-34/h10-23,25,28-30,37,39-41,44H,24,26-27H2,1-9H3/b32-28+,33-29+/t37-,39+,40-,41-,43-/m0/s1.
What are the key properties of (3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol?
(3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol has a molecular weight of 697.07 g/mol, XLogP of 8.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6E,8S,9S,10E,12R)-12-[tert-butyl(diphenyl)silyl]oxy-3a,6,10-trimethyl-8-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,4,5,8,9,12-hexahydro-2H-cyclopenta[11]annulen-9-ol is sourced from PubChem (CID 11039766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).