(4aR,8aR)-3-(hydroxymethyl)-5,8a-dimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-2-one

C15H18O3 — CID 139589461

IUPAC(4aR,8aR)-3-(hydroxymethyl)-5,8a-dimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCC[C@@]2(C)C=C3OC(=O)C(CO)=C3C[C@H]12
InChIInChI=1S/C15H18O3/c1-9-4-3-5-15(2)7-13-10(6-12(9)15)11(8-16)14(17)18-13/h4,7,12,16H,3,5-6,8H2,1-2H3/t12-,15+/m1/s1
InChIKeyYGAZFGCBVZLCRF-DOMZBBRYSA-N
MW246.31 g/mol
LogP2.48
Rot. Bonds1

About (4aR,8aR)-3-(hydroxymethyl)-5,8a-dimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-2-one

(4aR,8aR)-3-(hydroxymethyl)-5,8a-dimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-2-one (PubChem CID 139589461) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (4aR,8aR)-3-(hydroxymethyl)-5,8a-dimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aR,8aR)-3-(hydroxymethyl)-5,8a-dimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-2-one
PubChem CID139589461
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(4aR,8aR)-3-(hydroxymethyl)-5,8a-dimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=CCC[C@@]2(C)C=C3OC(=O)C(CO)=C3C[C@H]12
InChIInChI=1S/C15H18O3/c1-9-4-3-5-15(2)7-13-10(6-12(9)15)11(8-16)14(17)18-13/h4,7,12,16H,3,5-6,8H2,1-2H3/t12-,15+/m1/s1
InChIKeyYGAZFGCBVZLCRF-DOMZBBRYSA-N
XLogP2.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.48
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,8aR)-3-(hydroxymethyl)-5,8a-dimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (4aR,8aR)-3-(hydroxymethyl)-5,8a-dimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-2-one (CID 139589461) is (4aR,8aR)-3-(hydroxymethyl)-5,8a-dimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aR,8aR)-3-(hydroxymethyl)-5,8a-dimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aR,8aR)-3-(hydroxymethyl)-5,8a-dimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-2-one is CC1=CCC[C@@]2(C)C=C3OC(=O)C(CO)=C3C[C@H]12.
What is the InChIKey of (4aR,8aR)-3-(hydroxymethyl)-5,8a-dimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is YGAZFGCBVZLCRF-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H18O3/c1-9-4-3-5-15(2)7-13-10(6-12(9)15)11(8-16)14(17)18-13/h4,7,12,16H,3,5-6,8H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of (4aR,8aR)-3-(hydroxymethyl)-5,8a-dimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-2-one?
(4aR,8aR)-3-(hydroxymethyl)-5,8a-dimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 246.31 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-3-(hydroxymethyl)-5,8a-dimethyl-4,4a,7,8-tetrahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 139589461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).