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

C15H22O3 — CID 38358032

IUPAC(4aR,5S,8aR,9R,9aR)-9-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](C)CCC[C@H]3[C@@H](O)[C@@H]2OC1=O
InChIInChI=1S/C15H22O3/c1-8-5-4-6-11-12(16)13-10(7-15(8,11)3)9(2)14(17)18-13/h8,11-13,16H,4-7H2,1-3H3/t8-,11-,12+,13+,15+/m0/s1
InChIKeyFRKSUZNYGQQZCP-NOHWDTOCSA-N
MW250.34 g/mol
LogP2.44
Rot. Bonds

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

(4aR,5S,8aR,9R,9aR)-9-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one (PubChem CID 38358032) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4aR,5S,8aR,9R,9aR)-9-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name(4aR,5S,8aR,9R,9aR)-9-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID38358032
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4aR,5S,8aR,9R,9aR)-9-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](C)CCC[C@H]3[C@@H](O)[C@@H]2OC1=O
InChIInChI=1S/C15H22O3/c1-8-5-4-6-11-12(16)13-10(7-15(8,11)3)9(2)14(17)18-13/h8,11-13,16H,4-7H2,1-3H3/t8-,11-,12+,13+,15+/m0/s1
InChIKeyFRKSUZNYGQQZCP-NOHWDTOCSA-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 (4aR,5S,8aR,9R,9aR)-9-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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Related Compounds

(4aR,5S,8aS,9S,9aS)-9,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 38358020
7-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 162933430
1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 162987530
(4aR,5R,6R,8aR,9aS)-6-hydroxy-3,5,8a-trimethyl-4,4a,5,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
CID 10911943
(1R,2S,6S)-1,2-dimethylbicyclo[4.2.0]octan-7-one
CID 10898883
(8a,9-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-8-yl) 2-methylbut-2-enoate
CID 162955970
(5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
CID 162914696
4a,5-dimethyl-4,5,6,7,8,8a-hexahydronaphthalene-1,3-dione
CID 121007719
6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
CID 73240820
(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 51692908
(4aR,8R,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
CID 51692910
6a-hydroxy-3,6,9a-trimethyl-4,5,6,9b-tetrahydroazuleno[8,7-b]furan-2,9-dione
CID 162867595

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,8aR,9R,9aR)-9-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The IUPAC name of (4aR,5S,8aR,9R,9aR)-9-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one (CID 38358032) is (4aR,5S,8aR,9R,9aR)-9-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 (4aR,5S,8aR,9R,9aR)-9-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The canonical SMILES for (4aR,5S,8aR,9R,9aR)-9-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](C)CCC[C@H]3[C@@H](O)[C@@H]2OC1=O.
What is the InChIKey of (4aR,5S,8aR,9R,9aR)-9-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
The InChIKey is FRKSUZNYGQQZCP-NOHWDTOCSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-5-4-6-11-12(16)13-10(7-15(8,11)3)9(2)14(17)18-13/h8,11-13,16H,4-7H2,1-3H3/t8-,11-,12+,13+,15+/m0/s1.
What are the key properties of (4aR,5S,8aR,9R,9aR)-9-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one?
(4aR,5S,8aR,9R,9aR)-9-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 (4aR,5S,8aR,9R,9aR)-9-hydroxy-3,4a,5-trimethyl-4,5,6,7,8,8a,9,9a-octahydrobenzo[f][1]benzofuran-2-one is sourced from PubChem (CID 38358032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).