(3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one

C15H22O4 — CID 163025229

IUPAC(3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
SMILESC=C1[C@@H](O)C[C@H](O)[C@@]2(C)CC[C@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12
InChIInChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11+,12+,13-,15-/m1/s1
InChIKeyPFDGLXOOSQNAKH-IQXKZXBGSA-N
MW266.34 g/mol
LogP1.26
Rot. Bonds

About (3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one

(3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 163025229) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID163025229
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
SMILESC=C1[C@@H](O)C[C@H](O)[C@@]2(C)CC[C@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12
InChIInChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11+,12+,13-,15-/m1/s1
InChIKeyPFDGLXOOSQNAKH-IQXKZXBGSA-N
XLogP1.26
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 ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,3aS,5aR,6R,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162918302
(3S,3aS,5aR,6R,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162918301
(1R,2R,5S,6S,9R,10S,12S,14S)-10-hydroxy-5,9,14-trimethyl-3,13-dioxatetracyclo[7.5.0.02,6.012,14]tetradecan-4-one
CID 162931842
(3S,3aS,6R,6aR,8S,9aR,9bS)-6,8-dihydroxy-3,6-dimethyl-9-methylidene-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-2-one
CID 15127109
(3S,3aS,5aR,6S,9S,9aS,9bR)-6,9-dihydroxy-3,5a,9-trimethyl-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 14110913
(3S,3aS,5aR,6S,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-2,7-dione
CID 162975960
(3S,3aS,5aR,9bS)-3,5a-dimethyl-9-methylidene-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione
CID 163186727
(3,5a-dimethyl-9-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydro-3H-benzo[g][1]benzofuran-6-yl) 2-methylbut-2-enoate
CID 4872995
(3S,3aS,5aS,8S,9R,9aS,9bR)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 15624905
(3S,3aS,5aS,8S,9R,9aS,9bS)-8-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-2-one
CID 11032365
(1R,2S,3S,6R,7S,10R,11S)-1,6,10-trimethyl-4,14-dioxatetracyclo[9.2.1.02,10.03,7]tetradecan-5-one
CID 162870577
6-hydroxy-3,5a-dimethyl-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 163070538

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one (CID 163025229) is (3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one is C=C1[C@@H](O)C[C@H](O)[C@@]2(C)CC[C@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12.
What is the InChIKey of (3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is PFDGLXOOSQNAKH-IQXKZXBGSA-N. The full InChI is InChI=1S/C15H22O4/c1-7-9-4-5-15(3)11(17)6-10(16)8(2)12(15)13(9)19-14(7)18/h7,9-13,16-17H,2,4-6H2,1,3H3/t7-,9-,10+,11+,12+,13-,15-/m1/s1.
What are the key properties of (3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one?
(3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.26, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 163025229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).