(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

C19H34O3S — CID 10593436

IUPAC(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC[C@H](CCCS(=O)(=O)C(C)(C)C)C1=CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C19H34O3S/c1-14(8-7-13-23(21,22)18(2,3)4)15-10-11-16-17(20)9-6-12-19(15,16)5/h10,14,16-17,20H,6-9,11-13H2,1-5H3/t14-,16+,17+,19-/m1/s1
InChIKeyCAKGCUSNNFTRQE-QSOKESPWSA-N
MW342.55 g/mol
LogP4.11
Rot. Bonds5

About (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol

(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (PubChem CID 10593436) has the molecular formula C19H34O3S and a molecular weight of 342.55 g/mol. Its IUPAC name is (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.

Molecular Properties

Compound Name(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
PubChem CID10593436
Molecular FormulaC19H34O3S
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Name(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
SMILESC[C@H](CCCS(=O)(=O)C(C)(C)C)C1=CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C19H34O3S/c1-14(8-7-13-23(21,22)18(2,3)4)15-10-11-16-17(20)9-6-12-19(15,16)5/h10,14,16-17,20H,6-9,11-13H2,1-5H3/t14-,16+,17+,19-/m1/s1
InChIKeyCAKGCUSNNFTRQE-QSOKESPWSA-N
XLogP4.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7E)-(3S,6RS)-6,19-epithio-23,24-dinor-9,10-seco-5(10),7-choladiene-3,22-diol S,S-dioxide
CID 9547272
(7E)-(3S,6R)-6,19-epithio-9,10-seco-5(10),7-cholestadiene-3,25-diol S,S-dioxide
CID 9547442
(7E)-(3S,6S)-6,19-epithio-9,10-seco-5(10),7-cholestadiene-3,25-diol S,S-dioxide
CID 9547443
(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 10666126
(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 10785929
(3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59886640
(7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 89641004
(4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 89643161
(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 91111644
(3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene
CID 142019797
[(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10718648
(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 10807122

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The IUPAC name of (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol (CID 10593436) is (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol.
What is the SMILES notation for (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The canonical SMILES for (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is C[C@H](CCCS(=O)(=O)C(C)(C)C)C1=CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
The InChIKey is CAKGCUSNNFTRQE-QSOKESPWSA-N. The full InChI is InChI=1S/C19H34O3S/c1-14(8-7-13-23(21,22)18(2,3)4)15-10-11-16-17(20)9-6-12-19(15,16)5/h10,14,16-17,20H,6-9,11-13H2,1-5H3/t14-,16+,17+,19-/m1/s1.
What are the key properties of (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol?
(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol has a molecular weight of 342.55 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol is sourced from PubChem (CID 10593436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).