(3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one

C15H22O3 — CID 46930145

IUPAC(3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@](C)(O)[C@H]3C=C12
InChIInChI=1S/C15H22O3/c1-9-5-4-6-14(2)8-12-11(7-10(9)14)15(3,17)13(16)18-12/h7,9,11-12,17H,4-6,8H2,1-3H3/t9-,11-,12+,14+,15+/m0/s1
InChIKeySYAJBOVYQHMITJ-PRHQYYMVSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds

About (3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one

(3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one (PubChem CID 46930145) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
PubChem CID46930145
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
SMILESC[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@](C)(O)[C@H]3C=C12
InChIInChI=1S/C15H22O3/c1-9-5-4-6-14(2)8-12-11(7-10(9)14)15(3,17)13(16)18-12/h7,9,11-12,17H,4-6,8H2,1-3H3/t9-,11-,12+,14+,15+/m0/s1
InChIKeySYAJBOVYQHMITJ-PRHQYYMVSA-N
XLogP2.44
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 ≤ 52.44
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 (3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one (CID 46930145) is (3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one is C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@](C)(O)[C@H]3C=C12.
What is the InChIKey of (3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one?
The InChIKey is SYAJBOVYQHMITJ-PRHQYYMVSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-5-4-6-14(2)8-12-11(7-10(9)14)15(3,17)13(16)18-12/h7,9,11-12,17H,4-6,8H2,1-3H3/t9-,11-,12+,14+,15+/m0/s1.
What are the key properties of (3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one?
(3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,5S,8aR,9aR)-3-hydroxy-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 46930145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).