(3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

C15H22O3 — CID 155565607

IUPAC(3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCC(O)[C@@]2(C)C[C@H]3OC(=O)[C@H](C)[C@H]3C=C12
InChIInChI=1S/C15H22O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8-10,12-13,16H,4-5,7H2,1-3H3/t8?,9-,10-,12-,13?,15+/m1/s1
InChIKeyFEYQLIJGWGWQNT-HAONMMRDSA-N
MW250.34 g/mol
LogP2.29
Rot. Bonds

About (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one

(3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 155565607) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID155565607
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1CCC(O)[C@@]2(C)C[C@H]3OC(=O)[C@H](C)[C@H]3C=C12
InChIInChI=1S/C15H22O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8-10,12-13,16H,4-5,7H2,1-3H3/t8?,9-,10-,12-,13?,15+/m1/s1
InChIKeyFEYQLIJGWGWQNT-HAONMMRDSA-N
XLogP2.29
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 ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 155565607) is (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1CCC(O)[C@@]2(C)C[C@H]3OC(=O)[C@H](C)[C@H]3C=C12.
What is the InChIKey of (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is FEYQLIJGWGWQNT-HAONMMRDSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h6,8-10,12-13,16H,4-5,7H2,1-3H3/t8?,9-,10-,12-,13?,15+/m1/s1.
What are the key properties of (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,8aS,9aR)-8-hydroxy-3,5,8a-trimethyl-3,3a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 155565607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).