(3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one

C15H20O4 — CID 46911524

IUPAC(3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)OC2C3=C(C)[C@H](O)CC[C@]3(C)CC[C@@]12O
InChIInChI=1S/C15H20O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h10,12,16,18H,2,4-7H2,1,3H3/t10-,12?,14-,15-/m1/s1
InChIKeyFXJAMUAVLABDHL-ILKDNXOVSA-N
MW264.32 g/mol
LogP1.47
Rot. Bonds

About (3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one

(3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one (PubChem CID 46911524) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one
PubChem CID46911524
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one
SMILESC=C1C(=O)OC2C3=C(C)[C@H](O)CC[C@]3(C)CC[C@@]12O
InChIInChI=1S/C15H20O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h10,12,16,18H,2,4-7H2,1,3H3/t10-,12?,14-,15-/m1/s1
InChIKeyFXJAMUAVLABDHL-ILKDNXOVSA-N
XLogP1.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
(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
(3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione
CID 44631963
[(3aR,5aS,7S,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-7-yl] acetate
CID 14589098
(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
(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
(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
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
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
(3S,4R,5R,6R,9R,12S)-3,4,12-trihydroxy-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-1,13(16)-dien-14-one
CID 62707591

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of (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) is (3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for (3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one is C=C1C(=O)OC2C3=C(C)[C@H](O)CC[C@]3(C)CC[C@@]12O.
What is the InChIKey of (3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is FXJAMUAVLABDHL-ILKDNXOVSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-10(16)4-5-14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h10,12,16,18H,2,4-7H2,1,3H3/t10-,12?,14-,15-/m1/s1.
What are the key properties of (3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one?
(3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 264.32 g/mol, XLogP of 1.47, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,8R)-3a,8-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 46911524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).