(3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione

C22H26O4S — CID 10500372

IUPAC(3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
SMILESC=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2CSc2ccccc2C)[C@H]2[C@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C22H26O4S/c1-11-6-4-5-7-18(11)27-10-15-20-17(24)8-12(2)14-9-16(23)13(3)19(14)21(20)26-22(15)25/h4-7,13-15,17,19-21,24H,2,8-10H2,1,3H3/t13-,14+,15+,17+,19+,20-,21-/m1/s1
InChIKeyDZVCSSRSWOPGQQ-HIZKJQGSSA-N
MW386.51 g/mol
LogP3.41
Rot. Bonds3

About (3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione

(3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione (PubChem CID 10500372) has the molecular formula C22H26O4S and a molecular weight of 386.51 g/mol. Its IUPAC name is (3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name(3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
PubChem CID10500372
Molecular FormulaC22H26O4S
Molecular Weight386.51 g/mol
Exact Mass386.16
IUPAC Name(3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione
SMILESC=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2CSc2ccccc2C)[C@H]2[C@H](C)C(=O)C[C@@H]12
InChIInChI=1S/C22H26O4S/c1-11-6-4-5-7-18(11)27-10-15-20-17(24)8-12(2)14-9-16(23)13(3)19(14)21(20)26-22(15)25/h4-7,13-15,17,19-21,24H,2,8-10H2,1,3H3/t13-,14+,15+,17+,19+,20-,21-/m1/s1
InChIKeyDZVCSSRSWOPGQQ-HIZKJQGSSA-N
XLogP3.41
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The IUPAC name of (3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione (CID 10500372) is (3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for (3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for (3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione is C=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@H]2CSc2ccccc2C)[C@H]2[C@H](C)C(=O)C[C@@H]12.
What is the InChIKey of (3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
The InChIKey is DZVCSSRSWOPGQQ-HIZKJQGSSA-N. The full InChI is InChI=1S/C22H26O4S/c1-11-6-4-5-7-18(11)27-10-15-20-17(24)8-12(2)14-9-16(23)13(3)19(14)21(20)26-22(15)25/h4-7,13-15,17,19-21,24H,2,8-10H2,1,3H3/t13-,14+,15+,17+,19+,20-,21-/m1/s1.
What are the key properties of (3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione?
(3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione has a molecular weight of 386.51 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,4S,6aR,9S,9aR,9bR)-4-hydroxy-9-methyl-6-methylidene-3-[(2-methylphenyl)sulfanylmethyl]-3a,4,5,6a,7,9,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 10500372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).