(4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one

C20H22O3S — CID 90794207

IUPAC(4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one
SMILESC=C1C(=O)C=C[C@@]2(C)C=CCCC[C@@H](S(=O)(=O)c3ccccc3)[C@H]12
InChIInChI=1S/C20H22O3S/c1-15-17(21)12-14-20(2)13-8-4-7-11-18(19(15)20)24(22,23)16-9-5-3-6-10-16/h3,5-6,8-10,12-14,18-19H,1,4,7,11H2,2H3/t18-,19+,20-/m1/s1
InChIKeyIVCKVNQOCWVADF-HSALFYBXSA-N
MW342.46 g/mol
LogP3.89
Rot. Bonds2

About (4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one

(4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one (PubChem CID 90794207) has the molecular formula C20H22O3S and a molecular weight of 342.46 g/mol. Its IUPAC name is (4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one.

Molecular Properties

Compound Name(4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one
PubChem CID90794207
Molecular FormulaC20H22O3S
Molecular Weight342.46 g/mol
Exact Mass342.13
IUPAC Name(4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one
SMILESC=C1C(=O)C=C[C@@]2(C)C=CCCC[C@@H](S(=O)(=O)c3ccccc3)[C@H]12
InChIInChI=1S/C20H22O3S/c1-15-17(21)12-14-20(2)13-8-4-7-11-18(19(15)20)24(22,23)16-9-5-3-6-10-16/h3,5-6,8-10,12-14,18-19H,1,4,7,11H2,2H3/t18-,19+,20-/m1/s1
InChIKeyIVCKVNQOCWVADF-HSALFYBXSA-N
XLogP3.89
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one?
The IUPAC name of (4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one (CID 90794207) is (4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one.
What is the SMILES notation for (4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one?
The canonical SMILES for (4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one is C=C1C(=O)C=C[C@@]2(C)C=CCCC[C@@H](S(=O)(=O)c3ccccc3)[C@H]12.
What is the InChIKey of (4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one?
The InChIKey is IVCKVNQOCWVADF-HSALFYBXSA-N. The full InChI is InChI=1S/C20H22O3S/c1-15-17(21)12-14-20(2)13-8-4-7-11-18(19(15)20)24(22,23)16-9-5-3-6-10-16/h3,5-6,8-10,12-14,18-19H,1,4,7,11H2,2H3/t18-,19+,20-/m1/s1.
What are the key properties of (4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one?
(4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one has a molecular weight of 342.46 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10R,10aS)-10-(benzenesulfonyl)-4a-methyl-1-methylidene-8,9,10,10a-tetrahydro-7H-benzo[8]annulen-2-one is sourced from PubChem (CID 90794207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).