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

C15H22O4 — CID 124853382

IUPAC(3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2[C@@H]3OC(=O)[C@H](C)[C@]3(O)CC[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C15H22O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h9-10,12,16,18H,4-7H2,1-3H3/t9-,10-,12-,14+,15+/m0/s1
InChIKeyNVXJDQXVTHYURW-GSZDYRQJSA-N
MW266.34 g/mol
LogP1.55
Rot. Bonds

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

(3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 124853382) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID124853382
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
SMILESCC1=C2[C@@H]3OC(=O)[C@H](C)[C@]3(O)CC[C@@]2(C)CC[C@@H]1O
InChIInChI=1S/C15H22O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h9-10,12,16,18H,4-7H2,1-3H3/t9-,10-,12-,14+,15+/m0/s1
InChIKeyNVXJDQXVTHYURW-GSZDYRQJSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,3aR,5aR,8R,9bR)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
CID 138394739
3a-hydroxy-3,5a,9-trimethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
CID 14733721
(3S,5aR,8R)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
CID 165063462
(3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one
CID 46911524
(1R,4R,6S,8aR)-1-(furan-3-yl)-4,6-dihydroxy-5,8a-dimethyl-4,6,7,8-tetrahydro-1H-isochromen-3-one
CID 24799849
(3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-(1,2,4-triazol-4-ylmethyl)-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
CID 56654690
methyl 2-[[(5aR,9bS)-3a-hydroxy-5a,9-dimethyl-2-oxo-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-3-yl]methylamino]acetate
CID 66842435
(3'S,5'aS,9'R)-3',5'a,9'-trimethylspiro[1,3-dioxolane-2,8'-3a,4,5,6,7,9-hexahydro-3H-benzo[g][1]benzofuran]-2'-one
CID 45033615
3,4,12-trihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-en-14-one
CID 162862061
3,5a,9-trimethyl-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 14486963
2,3,4,4-tetramethylcyclohex-2-en-1-ol
CID 21015437
(3aR)-3-[(6-aminopurin-9-yl)methyl]-3a-hydroxy-5a,9-dimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
CID 56654014

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one (CID 124853382) is (3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is CC1=C2[C@@H]3OC(=O)[C@H](C)[C@]3(O)CC[C@@]2(C)CC[C@@H]1O.
What is the InChIKey of (3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is NVXJDQXVTHYURW-GSZDYRQJSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h9-10,12,16,18H,4-7H2,1-3H3/t9-,10-,12-,14+,15+/m0/s1.
What are the key properties of (3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one?
(3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.55, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5aR,8S,9bS)-3a,8-dihydroxy-3,5a,9-trimethyl-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 124853382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).