[(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate

C20H28O5S — CID 101036384

IUPAC[(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)[C@H]2CC[C@H]3C(=O)C[C@H](O)C[C@]23C)cc1
InChIInChI=1S/C20H28O5S/c1-13-4-6-16(7-5-13)26(23,24)25-12-14(2)17-8-9-18-19(22)10-15(21)11-20(17,18)3/h4-7,14-15,17-18,21H,8-12H2,1-3H3/t14-,15-,17+,18-,20+/m0/s1
InChIKeyDABSMJDPKYRYEW-CHBAHTGHSA-N
MW380.51 g/mol
LogP3.09
Rot. Bonds5

About [(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate

[(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate (PubChem CID 101036384) has the molecular formula C20H28O5S and a molecular weight of 380.51 g/mol. Its IUPAC name is [(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
PubChem CID101036384
Molecular FormulaC20H28O5S
Molecular Weight380.51 g/mol
Exact Mass380.17
IUPAC Name[(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC[C@H](C)[C@H]2CC[C@H]3C(=O)C[C@H](O)C[C@]23C)cc1
InChIInChI=1S/C20H28O5S/c1-13-4-6-16(7-5-13)26(23,24)25-12-14(2)17-8-9-18-19(22)10-15(21)11-20(17,18)3/h4-7,14-15,17-18,21H,8-12H2,1-3H3/t14-,15-,17+,18-,20+/m0/s1
InChIKeyDABSMJDPKYRYEW-CHBAHTGHSA-N
XLogP3.09
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate 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

[(2S)-2-[(1S,2R)-2-(hydroxymethyl)-2-methylcyclobutyl]propyl] 4-methylbenzenesulfonate
CID 102165485
[(2S)-2-[(4S,7aR)-4-methoxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
CID 88901434
[(2R)-2-[(1R,7aR)-4-(bromomethylidene)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
CID 86752122
(1R,3aR,4S,7aR)-1-[(2R)-6,6-dimethylhept-4-yn-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol;[(2S)-2-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
CID 90735496
[(2S)-2-[(7aR)-4-[2-[(3S)-3-hydroxy-1-bicyclo[3.1.0]hexanyl]-2-methoxyethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate
CID 123189339
[(3R)-3-[(1R,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]butyl] 4-methylbenzenesulfonate
CID 162761261
[(2S)-2-[(8R,9S,10S,13S,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-methylbenzenesulfonate
CID 56632608
[(2S)-2-[(1R,3aR,4S,7R,7aR)-4-hydroxy-7-(7-hydroxy-7-methyloctyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]propyl] 4-methylbenzenesulfonate
CID 71483561
2,3-dihydroxybutyl 4-methylbenzenesulfonate
CID 599294
[(2S)-2-[(1S,4R,10R,11S,14R,15R,18S)-4-ethyl-10,14-dimethyl-7-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-5-en-15-yl]propyl] 4-methylbenzenesulfonate
CID 153496299
2-[(1S,3R,9S,10R,13R,14R,17R)-1,3-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl 4-methylbenzenesulfonate
CID 86746947
[3-fluoro-2-(fluoromethyl)propyl] 4-methylbenzenesulfonate
CID 168719745

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate (CID 101036384) is [(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC[C@H](C)[C@H]2CC[C@H]3C(=O)C[C@H](O)C[C@]23C)cc1.
What is the InChIKey of [(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate?
The InChIKey is DABSMJDPKYRYEW-CHBAHTGHSA-N. The full InChI is InChI=1S/C20H28O5S/c1-13-4-6-16(7-5-13)26(23,24)25-12-14(2)17-8-9-18-19(22)10-15(21)11-20(17,18)3/h4-7,14-15,17-18,21H,8-12H2,1-3H3/t14-,15-,17+,18-,20+/m0/s1.
What are the key properties of [(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate?
[(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate has a molecular weight of 380.51 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1R,3aR,6R,7aR)-6-hydroxy-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 101036384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).