(3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione

C15H18O4 — CID 44631963

IUPAC(3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione
SMILESC=C1C(=O)O[C@H]2C3=C(C)CCC(=O)[C@]3(C)CC[C@@]12O
InChIInChI=1S/C15H18O4/c1-8-4-5-10(16)14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h12,18H,2,4-7H2,1,3H3/t12-,14-,15+/m0/s1
InChIKeyNRQBRNCAHRAJNT-AEGPPILISA-N
MW262.30 g/mol
LogP1.68
Rot. Bonds

About (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione

(3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione (PubChem CID 44631963) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione.

Molecular Properties

Compound Name(3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione
PubChem CID44631963
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione
SMILESC=C1C(=O)O[C@H]2C3=C(C)CCC(=O)[C@]3(C)CC[C@@]12O
InChIInChI=1S/C15H18O4/c1-8-4-5-10(16)14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h12,18H,2,4-7H2,1,3H3/t12-,14-,15+/m0/s1
InChIKeyNRQBRNCAHRAJNT-AEGPPILISA-N
XLogP1.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
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

(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
[(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
(3R,3aS,5aR,9bR)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 23265302
(3R,3aS,5aR,9bS)-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 14413705
(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
(3S,3aS,4R,5aS,9bR)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2,6-dione
CID 97046227
2,2-dimethyl-3-methylidenecyclopentan-1-one
CID 130031210
(3aS,5aR,6R,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 163101684
(3aS,5aS,6S,9bR)-6-hydroxy-5a,9-dimethyl-3-methylidene-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 14414343
4,8a-dimethyl-2,3,5,6,7,8-hexahydronaphthalen-1-one
CID 130029029

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione?
The IUPAC name of (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) is (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione.
What is the SMILES notation for (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione?
The canonical SMILES for (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione is C=C1C(=O)O[C@H]2C3=C(C)CCC(=O)[C@]3(C)CC[C@@]12O.
What is the InChIKey of (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione?
The InChIKey is NRQBRNCAHRAJNT-AEGPPILISA-N. The full InChI is InChI=1S/C15H18O4/c1-8-4-5-10(16)14(3)6-7-15(18)9(2)13(17)19-12(15)11(8)14/h12,18H,2,4-7H2,1,3H3/t12-,14-,15+/m0/s1.
What are the key properties of (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione?
(3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione has a molecular weight of 262.30 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,9bS)-3a-hydroxy-5a,9-dimethyl-3-methylidene-5,7,8,9b-tetrahydro-4H-benzo[g][1]benzofuran-2,6-dione is sourced from PubChem (CID 44631963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).