(1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one

C15H18O3 — CID 23624996

IUPAC(1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one
SMILESCc1cc2c(c3c1CC[C@H](C)C3)[C@](C)(O)C(=O)O2
InChIInChI=1S/C15H18O3/c1-8-4-5-10-9(2)7-12-13(11(10)6-8)15(3,17)14(16)18-12/h7-8,17H,4-6H2,1-3H3/t8-,15-/m0/s1
InChIKeyMBUDYEZDCIVEIC-AYVTZFPOSA-N
MW246.31 g/mol
LogP2.25
Rot. Bonds

About (1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one

(1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one (PubChem CID 23624996) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name(1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one
PubChem CID23624996
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one
SMILESCc1cc2c(c3c1CC[C@H](C)C3)[C@](C)(O)C(=O)O2
InChIInChI=1S/C15H18O3/c1-8-4-5-10-9(2)7-12-13(11(10)6-8)15(3,17)14(16)18-12/h7-8,17H,4-6H2,1-3H3/t8-,15-/m0/s1
InChIKeyMBUDYEZDCIVEIC-AYVTZFPOSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one with MolForge

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Related Compounds

(R,S)-5,7-di-tert-butyl-3-hydroxy-3-trifluoromethyl-3H-benzofuran-2-one
CID 4332683
4-hydroxy-2H-chromen-2-one core, 18
CID 54736428
4-hydroxy-2H-chromen-2-one core, 29
CID 54736429
6-cyclohexyl-5-methyl-3H-1-benzofuran-2-one
CID 44282957
Alpha-Desmotroposantonin
CID 6543723
2(3H)-Benzofuranone, 5,7-bis(1,1-dimethylethyl)-3-hydroxy-, reaction products with o-xylene
CID 56846395
(3S)-5,7-ditert-butyl-3-oxidanyl-3-(trifluoromethyl)-1-benzofuran-2-one
CID 7023848
6-cyclohexyl-3,5-dimethyl-3H-1-benzofuran-2-one
CID 44283182
Oleylcoumarin
CID 54729522
Acetyl-alpha-desmotroposantonin
CID 6543717
methyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
CID 11595333
Radulifolin B
CID 10660084

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one?
The IUPAC name of (1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one (CID 23624996) is (1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one.
What is the SMILES notation for (1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one?
The canonical SMILES for (1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one is Cc1cc2c(c3c1CC[C@H](C)C3)[C@](C)(O)C(=O)O2.
What is the InChIKey of (1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one?
The InChIKey is MBUDYEZDCIVEIC-AYVTZFPOSA-N. The full InChI is InChI=1S/C15H18O3/c1-8-4-5-10-9(2)7-12-13(11(10)6-8)15(3,17)14(16)18-12/h7-8,17H,4-6H2,1-3H3/t8-,15-/m0/s1.
What are the key properties of (1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one?
(1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-1-hydroxy-1,5,8-trimethyl-6,7,8,9-tetrahydrobenzo[e][1]benzofuran-2-one is sourced from PubChem (CID 23624996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).