(4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one

C15H20O3 — CID 12989517

IUPAC(4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@]3(C)C(=C[C@]2(O)OC1=O)CCC[C@@H]3C
InChIInChI=1S/C15H20O3/c1-9-5-4-6-11-7-15(17)12(8-14(9,11)3)10(2)13(16)18-15/h7,9,17H,4-6,8H2,1-3H3/t9-,14+,15-/m0/s1
InChIKeyVCKBXFCIXKWWAI-AMFBXLIHSA-N
MW248.32 g/mol
LogP2.70
Rot. Bonds

About (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one

(4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 12989517) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID12989517
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@]3(C)C(=C[C@]2(O)OC1=O)CCC[C@@H]3C
InChIInChI=1S/C15H20O3/c1-9-5-4-6-11-7-15(17)12(8-14(9,11)3)10(2)13(16)18-15/h7,9,17H,4-6,8H2,1-3H3/t9-,14+,15-/m0/s1
InChIKeyVCKBXFCIXKWWAI-AMFBXLIHSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.70
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 (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one (CID 12989517) is (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one is CC1=C2C[C@@]3(C)C(=C[C@]2(O)OC1=O)CCC[C@@H]3C.
What is the InChIKey of (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is VCKBXFCIXKWWAI-AMFBXLIHSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-5-4-6-11-7-15(17)12(8-14(9,11)3)10(2)13(16)18-15/h7,9,17H,4-6,8H2,1-3H3/t9-,14+,15-/m0/s1.
What are the key properties of (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one?
(4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 248.32 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,9aS)-9a-hydroxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 12989517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).