(5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one

C15H22O3 — CID 162914696

IUPAC(5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2CC[C@@]3(C)CCC[C@@](C)(O)[C@H]3[C@H]2OC1=O
InChIInChI=1S/C15H22O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h11-12,17H,4-8H2,1-3H3/t11-,12-,14+,15+/m0/s1
InChIKeyVLDRHPYYCMRAEB-DDHJSBNISA-N
MW250.34 g/mol
LogP2.58
Rot. Bonds

About (5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one

(5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one (PubChem CID 162914696) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
PubChem CID162914696
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2CC[C@@]3(C)CCC[C@@](C)(O)[C@H]3[C@H]2OC1=O
InChIInChI=1S/C15H22O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h11-12,17H,4-8H2,1-3H3/t11-,12-,14+,15+/m0/s1
InChIKeyVLDRHPYYCMRAEB-DDHJSBNISA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one with MolForge

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Related Compounds

(3aR,5aR,9R,9aS,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
CID 15828228
(3aS,5aR,9R,9bR)-3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
CID 10084273
3a,9-dihydroxy-5a,9-dimethyl-3-methylidene-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one
CID 162932737
(1R,2R,9R,10S)-9-hydroxy-1,5,9-trimethyl-3,14-dioxatricyclo[8.4.0.02,6]tetradec-5-ene-4,13-dione
CID 163014345
3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one
CID 85389848
(1R,3S,10R,11R)-3,7,12-trimethyl-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradeca-6,12-dien-8-one
CID 163009457
(1R,2S,9R,14R,15S)-2,15-dihydroxy-2,6,11,15-tetramethyl-8,18-dioxatricyclo[12.3.1.05,9]octadeca-5,10-dien-7-one
CID 162895650
(1S,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol
CID 22211695
(1R,4aR,8aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-ol
CID 139059301
(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
(1aS,3aR,7S,7bS)-1,1,3a,7-tetramethyl-1a,2,3,4,5,6,7a,7b-octahydrocyclopropa[a]naphthalen-7-ol
CID 91749826
(1R,2S,12R,14S)-5,9,14-trimethyl-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradeca-5,9-dien-4-one
CID 162929899

Frequently Asked Questions

What is the IUPAC name of (5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (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) is (5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one is CC1=C2CC[C@@]3(C)CCC[C@@](C)(O)[C@H]3[C@H]2OC1=O.
What is the InChIKey of (5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one?
The InChIKey is VLDRHPYYCMRAEB-DDHJSBNISA-N. The full InChI is InChI=1S/C15H22O3/c1-9-10-5-8-14(2)6-4-7-15(3,17)12(14)11(10)18-13(9)16/h11-12,17H,4-8H2,1-3H3/t11-,12-,14+,15+/m0/s1.
What are the key properties of (5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one?
(5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one has a molecular weight of 250.34 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9R,9aR,9bR)-9-hydroxy-3,5a,9-trimethyl-5,6,7,8,9a,9b-hexahydro-4H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 162914696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).