(1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one

C15H22O3 — CID 101316747

IUPAC(1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@@]2(O)CCC3=CCC[C@H](C)[C@@]3(C)[C@@H]12
InChIInChI=1S/C15H22O3/c1-9-5-4-6-11-7-8-15(17)12(14(9,11)3)10(2)13(16)18-15/h6,9-10,12,17H,4-5,7-8H2,1-3H3/t9-,10-,12+,14+,15-/m0/s1
InChIKeyYRKNTNGCXCUPAE-JPXUEEETSA-N
MW250.34 g/mol
LogP2.64
Rot. Bonds

About (1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one

(1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one (PubChem CID 101316747) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name(1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one
PubChem CID101316747
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one
SMILESC[C@@H]1C(=O)O[C@@]2(O)CCC3=CCC[C@H](C)[C@@]3(C)[C@@H]12
InChIInChI=1S/C15H22O3/c1-9-5-4-6-11-7-8-15(17)12(14(9,11)3)10(2)13(16)18-15/h6,9-10,12,17H,4-5,7-8H2,1-3H3/t9-,10-,12+,14+,15-/m0/s1
InChIKeyYRKNTNGCXCUPAE-JPXUEEETSA-N
XLogP2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one?
The IUPAC name of (1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one (CID 101316747) is (1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one.
What is the SMILES notation for (1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one?
The canonical SMILES for (1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one is C[C@@H]1C(=O)O[C@@]2(O)CCC3=CCC[C@H](C)[C@@]3(C)[C@@H]12.
What is the InChIKey of (1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one?
The InChIKey is YRKNTNGCXCUPAE-JPXUEEETSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-4-6-11-7-8-15(17)12(14(9,11)3)10(2)13(16)18-15/h6,9-10,12,17H,4-5,7-8H2,1-3H3/t9-,10-,12+,14+,15-/m0/s1.
What are the key properties of (1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one?
(1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,9S,9aS,9bR)-3a-hydroxy-1,9,9a-trimethyl-4,5,7,8,9,9b-hexahydro-1H-benzo[e][1]benzofuran-2-one is sourced from PubChem (CID 101316747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).