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

C15H22O3 — CID 15226439

IUPAC(4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@]3(C)[C@H](CC[C@H](O)[C@@H]3C)C[C@H]2OC1=O
InChIInChI=1S/C15H22O3/c1-8-11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)18-14(8)17/h9-10,12-13,16H,4-7H2,1-3H3/t9-,10+,12-,13+,15+/m0/s1
InChIKeyCIYRSZQQVYGESH-DPXGPQMFSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds

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

(4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 15226439) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID15226439
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one
SMILESCC1=C2C[C@@]3(C)[C@H](CC[C@H](O)[C@@H]3C)C[C@H]2OC1=O
InChIInChI=1S/C15H22O3/c1-8-11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)18-14(8)17/h9-10,12-13,16H,4-7H2,1-3H3/t9-,10+,12-,13+,15+/m0/s1
InChIKeyCIYRSZQQVYGESH-DPXGPQMFSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 15226439) is (4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one.
What is the SMILES notation for (4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one is CC1=C2C[C@@]3(C)[C@H](CC[C@H](O)[C@@H]3C)C[C@H]2OC1=O.
What is the InChIKey of (4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is CIYRSZQQVYGESH-DPXGPQMFSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-11-7-15(3)9(2)12(16)5-4-10(15)6-13(11)18-14(8)17/h9-10,12-13,16H,4-7H2,1-3H3/t9-,10+,12-,13+,15+/m0/s1.
What are the key properties of (4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.44, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,6S,8aR,9aR)-6-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 15226439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).