(1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one

C21H26O4S — CID 10667143

IUPAC(1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one
SMILESCOC[C@@H]1C(=O)C=C[C@@]2(C)/C=C\CCC[C@@H](S(=O)(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C21H26O4S/c1-21-13-8-4-7-11-19(26(23,24)16-9-5-3-6-10-16)20(21)17(15-25-2)18(22)12-14-21/h3,5-6,8-10,12-14,17,19-20H,4,7,11,15H2,1-2H3/b13-8-/t17-,19-,20-,21-/m1/s1
InChIKeyAPWDEBHNCDDYMA-CRGNPIIWSA-N
MW374.50 g/mol
LogP3.59
Rot. Bonds4

About (1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one

(1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one (PubChem CID 10667143) has the molecular formula C21H26O4S and a molecular weight of 374.50 g/mol. Its IUPAC name is (1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one.

Molecular Properties

Compound Name(1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one
PubChem CID10667143
Molecular FormulaC21H26O4S
Molecular Weight374.50 g/mol
Exact Mass374.16
IUPAC Name(1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one
SMILESCOC[C@@H]1C(=O)C=C[C@@]2(C)/C=C\CCC[C@@H](S(=O)(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C21H26O4S/c1-21-13-8-4-7-11-19(26(23,24)16-9-5-3-6-10-16)20(21)17(15-25-2)18(22)12-14-21/h3,5-6,8-10,12-14,17,19-20H,4,7,11,15H2,1-2H3/b13-8-/t17-,19-,20-,21-/m1/s1
InChIKeyAPWDEBHNCDDYMA-CRGNPIIWSA-N
XLogP3.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one 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

(4aS,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4a,5,6,8-tetrahydro-4H-benzo[8]annulen-3-one
CID 11113711
Dimethyl 8-(benzenesulfonyl)-2-oxo-1,4,5,7-tetrahydroazulene-6,6-dicarboxylate
CID 11475192
6-Cyclohexyl-5-methoxy-2,2-dimethyl-6-phenylsulfanylhexan-3-one
CID 14227225
Ethyl 2-[2-(benzenesulfonyl)ethyl]octanoate
CID 53235972
(4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one
CID 90794207
(4aS,5R,8S,10aR)-5-(benzenesulfonyl)-8-[tert-butyl(dimethyl)silyl]oxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
CID 90795594
ethyl (1S,6R)-3-[(4-methylphenyl)sulfonylmethyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 101455151
(4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one
CID 101719440
(4R,5S)-4,5-dimethyl-6-methylene-5-((phenylsulfonyl)methyl)cyclohex-1-ene-1-carbaldehyde
CID 133083313
5-Methoxy-4-methyl-6-phenylsulfanyldodecan-3-one
CID 134874868
5-Methoxy-2,2,4-trimethyl-6-phenylsulfanyldodecan-3-one
CID 134874869
5-Cyclohexyl-4-methoxy-5-phenylsulfanylpentan-2-one
CID 134874870

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one?
The IUPAC name of (1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one (CID 10667143) is (1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one.
What is the SMILES notation for (1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one?
The canonical SMILES for (1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one is COC[C@@H]1C(=O)C=C[C@@]2(C)/C=C\CCC[C@@H](S(=O)(=O)c3ccccc3)[C@@H]12.
What is the InChIKey of (1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one?
The InChIKey is APWDEBHNCDDYMA-CRGNPIIWSA-N. The full InChI is InChI=1S/C21H26O4S/c1-21-13-8-4-7-11-19(26(23,24)16-9-5-3-6-10-16)20(21)17(15-25-2)18(22)12-14-21/h3,5-6,8-10,12-14,17,19-20H,4,7,11,15H2,1-2H3/b13-8-/t17-,19-,20-,21-/m1/s1.
What are the key properties of (1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one?
(1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one has a molecular weight of 374.50 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,5Z,10R,10aS)-10-(benzenesulfonyl)-1-(methoxymethyl)-4a-methyl-1,7,8,9,10,10a-hexahydrobenzo[8]annulen-2-one is sourced from PubChem (CID 10667143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).