(3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one

C15H22O4 — CID 10084273

IUPAC(3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2C3C(C)(O)CCC[C@]3(C)CC[C@]12O
InChIInChI=1S/C15H22O4/c1-9-12(16)19-11-10-13(2,7-8-15(9,11)18)5-4-6-14(10,3)17/h10-11,17-18H,1,4-8H2,2-3H3/t10?,11-,13-,14?,15+/m1/s1
InChIKeyNZLXVTHNPSCQMS-KQLVOLGISA-N
MW266.34 g/mol
LogP1.55
Rot. Bonds

About (3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one

(3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one (PubChem CID 10084273) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
PubChem CID10084273
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)O[C@@H]2C3C(C)(O)CCC[C@]3(C)CC[C@]12O
InChIInChI=1S/C15H22O4/c1-9-12(16)19-11-10-13(2,7-8-15(9,11)18)5-4-6-14(10,3)17/h10-11,17-18H,1,4-8H2,2-3H3/t10?,11-,13-,14?,15+/m1/s1
InChIKeyNZLXVTHNPSCQMS-KQLVOLGISA-N
XLogP1.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one (CID 10084273) is (3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one is C=C1C(=O)O[C@@H]2C3C(C)(O)CCC[C@]3(C)CC[C@]12O.
What is the InChIKey of (3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one?
The InChIKey is NZLXVTHNPSCQMS-KQLVOLGISA-N. The full InChI is InChI=1S/C15H22O4/c1-9-12(16)19-11-10-13(2,7-8-15(9,11)18)5-4-6-14(10,3)17/h10-11,17-18H,1,4-8H2,2-3H3/t10?,11-,13-,14?,15+/m1/s1.
What are the key properties of (3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one?
(3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.55, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 10084273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).