(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

C15H22O4 — CID 38358020

IUPAC(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
SMILESCC1=C2C[C@@]3(C)[C@H](CCC[C@@H]3C)[C@H](O)[C@@]2(O)OC1=O
InChIInChI=1S/C15H22O4/c1-8-5-4-6-10-12(16)15(18)11(7-14(8,10)3)9(2)13(17)19-15/h8,10,12,16,18H,4-7H2,1-3H3/t8-,10+,12-,14+,15-/m0/s1
InChIKeyWVFNARDJAJTRAI-YXBDIRAFSA-N
MW266.34 g/mol
LogP1.76
Rot. Bonds

About (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

(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 (PubChem CID 38358020) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID38358020
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(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
SMILESCC1=C2C[C@@]3(C)[C@H](CCC[C@@H]3C)[C@H](O)[C@@]2(O)OC1=O
InChIInChI=1S/C15H22O4/c1-8-5-4-6-10-12(16)15(18)11(7-14(8,10)3)9(2)13(17)19-15/h8,10,12,16,18H,4-7H2,1-3H3/t8-,10+,12-,14+,15-/m0/s1
InChIKeyWVFNARDJAJTRAI-YXBDIRAFSA-N
XLogP1.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
1-hydroxy-4a,5-dimethyl-3-propan-2-ylidene-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 162987530
(1R,2S,6S)-1,2-dimethylbicyclo[4.2.0]octan-7-one
CID 10898883
(5R,7S,7aR)-5-tert-butyl-7,7a-dihydroxy-3-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
CID 135045154
(4aR,8S,8aR)-8,8a-dimethyl-4,4a,5,6,7,8-hexahydro-1H-isochromen-3-one
CID 162402473
9a-ethoxy-3,4a,5-trimethyl-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162893846
8,9a-dihydroxy-3,4a,5-trimethyl-7,8,8a,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162912462
8,9,9a-trihydroxy-3,5,8a-trimethyl-4a,7,8,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 162933298
(3aS,4R,7aR)-7a-hydroxy-3a,4-dimethyl-4,5,6,7-tetrahydro-3H-1-benzofuran-2-one
CID 25214033
[(4aR,5S)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-7-yl] (Z)-2-methylbut-2-enoate
CID 154812604
(4S,4aR,5S,9aS)-4,9a-dihydroxy-3,4a,5-trimethyl-5,6,7,9-tetrahydro-4H-benzo[f][1]benzofuran-2-one
CID 102521129
(4S)-4,8,9,9-tetramethyl-1,3-oxazonan-2-one
CID 89119119

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C2C[C@@]3(C)[C@H](CCC[C@@H]3C)[C@H](O)[C@@]2(O)OC1=O.
What is the InChIKey of (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?
The InChIKey is WVFNARDJAJTRAI-YXBDIRAFSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-5-4-6-10-12(16)15(18)11(7-14(8,10)3)9(2)13(17)19-15/h8,10,12,16,18H,4-7H2,1-3H3/t8-,10+,12-,14+,15-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 266.34 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 38358020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).