(3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one

C15H16O3 — CID 11806869

IUPAC(3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one
SMILESCC1=C2c3cc(C)c(O)cc3[C@H](C)C[C@@H]2OC1=O
InChIInChI=1S/C15H16O3/c1-7-5-13-14(9(3)15(17)18-13)11-4-8(2)12(16)6-10(7)11/h4,6-7,13,16H,5H2,1-3H3/t7-,13+/m1/s1
InChIKeyCNHPRYNNWGQLLZ-UHLUBPPHSA-N
MW244.29 g/mol
LogP2.91
Rot. Bonds

About (3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one

(3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one (PubChem CID 11806869) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one
PubChem CID11806869
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one
SMILESCC1=C2c3cc(C)c(O)cc3[C@H](C)C[C@@H]2OC1=O
InChIInChI=1S/C15H16O3/c1-7-5-13-14(9(3)15(17)18-13)11-4-8(2)12(16)6-10(7)11/h4,6-7,13,16H,5H2,1-3H3/t7-,13+/m1/s1
InChIKeyCNHPRYNNWGQLLZ-UHLUBPPHSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one with MolForge

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Related Compounds

(3aR,5S)-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one
CID 102061564
6-hydroxy-4,7-dimethyl-3,4-dihydrochromen-2-one
CID 11745468
(5R,8S)-3,8-dimethyl-5-propan-2-yl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 13368072
(6R)-3,6-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
CID 14734005
5-(4-hydroxy-3-methylphenyl)oxolan-2-one
CID 130032868
7-hydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-1H-naphthalen-2-one
CID 131753002
(2R,4R)-2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-4,7-dimethyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 98550943
(2S,4S)-2-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-4,7-dimethyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 98550941
(4aS,9bR)-8-hydroxy-7-methyl-2,4,4a,9b-tetrahydro-1H-dibenzofuran-3-one
CID 57257107
7-hydroxy-6-methyl-2-prop-1-enyl-2,3-dihydrochromen-4-one
CID 163109665
1,6-dimethyl-2,3-dihydro-1H-inden-5-ol
CID 71371609
3,4-dimethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one
CID 12581451

Frequently Asked Questions

What is the IUPAC name of (3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one?
The IUPAC name of (3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one (CID 11806869) is (3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one.
What is the SMILES notation for (3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one?
The canonical SMILES for (3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one is CC1=C2c3cc(C)c(O)cc3[C@H](C)C[C@@H]2OC1=O.
What is the InChIKey of (3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one?
The InChIKey is CNHPRYNNWGQLLZ-UHLUBPPHSA-N. The full InChI is InChI=1S/C15H16O3/c1-7-5-13-14(9(3)15(17)18-13)11-4-8(2)12(16)6-10(7)11/h4,6-7,13,16H,5H2,1-3H3/t7-,13+/m1/s1.
What are the key properties of (3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one?
(3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one has a molecular weight of 244.29 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R)-7-hydroxy-1,5,8-trimethyl-4,5-dihydro-3aH-benzo[e][1]benzofuran-2-one is sourced from PubChem (CID 11806869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).