(4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one

C22H26O4S — CID 10834052

IUPAC(4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
SMILESC=C1C(=O)C=C[C@@]2(C)/C=C\[C@H](O)C(C)(C)C[C@@H](S(=O)(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C22H26O4S/c1-15-17(23)10-12-22(4)13-11-19(24)21(2,3)14-18(20(15)22)27(25,26)16-8-6-5-7-9-16/h5-13,18-20,24H,1,14H2,2-4H3/b13-11-/t18-,19+,20-,22+/m1/s1
InChIKeyBSIIWLYTWXFCNM-ZQWQWELGSA-N
MW386.51 g/mol
LogP3.49
Rot. Bonds2

About (4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one

(4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one (PubChem CID 10834052) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is (4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one.

Molecular Properties

Compound Name(4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
PubChem CID10834052
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name(4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one
SMILESC=C1C(=O)C=C[C@@]2(C)/C=C\[C@H](O)C(C)(C)C[C@@H](S(=O)(=O)c3ccccc3)[C@@H]12
InChIInChI=1S/C22H26O4S/c1-15-17(23)10-12-22(4)13-11-19(24)21(2,3)14-18(20(15)22)27(25,26)16-8-6-5-7-9-16/h5-13,18-20,24H,1,14H2,2-4H3/b13-11-/t18-,19+,20-,22+/m1/s1
InChIKeyBSIIWLYTWXFCNM-ZQWQWELGSA-N
XLogP3.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(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
7-(Benzenesulfonyl)-6-hydroxy-1-phenylheptan-1-one
CID 13435927
(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
(2R,3S,5R)-2-[4-(benzenesulfonylmethyl)pent-4-enyl]-3-hydroxy-2,5-dimethylcyclohexan-1-one
CID 164673557
4-(Benzenesulfonyl)-1-hydroxy-2-methylundecan-3-one
CID 13164092
7-(Hydroxymethyl)-6-(4-methylphenyl)sulfonyloct-7-en-3-one
CID 21729159
(2R,4R,9R,13R,14R)-2-hydroxy-5,5,9-trimethyl-14-(phenylsulfanylmethyl)tricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione
CID 100958586
6-Hydroxy-2,4,4-trimethyl-3-[(4-methylphenyl)sulfonylmethyl]cyclohex-2-en-1-one
CID 15895673
2-[(1R,5S)-2-[2-(benzenesulfonyl)-3-cyclohexyl-3-oxopropyl]-5-hydroxy-1-methylcyclopent-2-en-1-yl]acetic acid
CID 18636537
4-(benzenesulfonylmethyl)-1-hydroxy-7a-methyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 20340880
3-[(E)-1-(benzenesulfonyl)-5-hydroxy-3-methylpent-3-enyl]-2,4,4-trimethylcyclopent-2-en-1-one
CID 21518385

Frequently Asked Questions

What is the IUPAC name of (4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one?
The IUPAC name of (4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one (CID 10834052) is (4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one.
What is the SMILES notation for (4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one?
The canonical SMILES for (4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one is C=C1C(=O)C=C[C@@]2(C)/C=C\[C@H](O)C(C)(C)C[C@@H](S(=O)(=O)c3ccccc3)[C@@H]12.
What is the InChIKey of (4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one?
The InChIKey is BSIIWLYTWXFCNM-ZQWQWELGSA-N. The full InChI is InChI=1S/C22H26O4S/c1-15-17(23)10-12-22(4)13-11-19(24)21(2,3)14-18(20(15)22)27(25,26)16-8-6-5-7-9-16/h5-13,18-20,24H,1,14H2,2-4H3/b13-11-/t18-,19+,20-,22+/m1/s1.
What are the key properties of (4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one?
(4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one has a molecular weight of 386.51 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,8S,9Z,10aR)-5-(benzenesulfonyl)-8-hydroxy-7,7,10a-trimethyl-4-methylidene-4a,5,6,8-tetrahydrobenzo[8]annulen-3-one is sourced from PubChem (CID 10834052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).