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

C15H22O3 — CID 57409864

IUPAC(4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@H]3[C@](C)(CCC[C@]3(C)O)C[C@@H]2OC1=O
InChIInChI=1S/C15H22O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h11-12,17H,4-8H2,1-3H3/t11-,12+,14+,15-/m0/s1
InChIKeyMRZXHHLSYHIZNO-MXYBEHONSA-N
MW250.34 g/mol
LogP2.58
Rot. Bonds

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

(4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one (PubChem CID 57409864) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
PubChem CID57409864
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@H]3[C@](C)(CCC[C@]3(C)O)C[C@@H]2OC1=O
InChIInChI=1S/C15H22O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h11-12,17H,4-8H2,1-3H3/t11-,12+,14+,15-/m0/s1
InChIKeyMRZXHHLSYHIZNO-MXYBEHONSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one?
The IUPAC name of (4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one (CID 57409864) is (4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one is CC1=C2C[C@@H]3[C@](C)(CCC[C@]3(C)O)C[C@@H]2OC1=O.
What is the InChIKey of (4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one?
The InChIKey is MRZXHHLSYHIZNO-MXYBEHONSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-10-7-12-14(2,5-4-6-15(12,3)17)8-11(10)18-13(9)16/h11-12,17H,4-8H2,1-3H3/t11-,12+,14+,15-/m0/s1.
What are the key properties of (4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one?
(4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,8aR,9aS)-5-hydroxy-3,5,8a-trimethyl-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 57409864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).