[(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate

C19H24O6 — CID 162878533

IUPAC[(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H](O)[C@]3(C)C[C@H](OC(=O)C(C)C)[C@@H]12
InChIInChI=1S/C19H24O6/c1-8(2)17(22)24-12-7-19(5)13(21)6-11(20)9(3)15(19)16-14(12)10(4)18(23)25-16/h8,12-14,16,21H,4,6-7H2,1-3,5H3/t12-,13+,14+,16-,19-/m0/s1
InChIKeyOTRINJUJLXCDRB-KQHRVAEHSA-N
MW348.40 g/mol
LogP1.71
Rot. Bonds2

About [(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate

[(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate (PubChem CID 162878533) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate
PubChem CID162878533
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name[(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate
SMILESC=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H](O)[C@]3(C)C[C@H](OC(=O)C(C)C)[C@@H]12
InChIInChI=1S/C19H24O6/c1-8(2)17(22)24-12-7-19(5)13(21)6-11(20)9(3)15(19)16-14(12)10(4)18(23)25-16/h8,12-14,16,21H,4,6-7H2,1-3,5H3/t12-,13+,14+,16-,19-/m0/s1
InChIKeyOTRINJUJLXCDRB-KQHRVAEHSA-N
XLogP1.71
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(3aR,4R,6S,6aS,9bS)-6,9-dimethyl-3-methylidene-2,8-dioxo-6,6a-bis[(2,2,2-trichloroacetyl)carbamoyloxy]-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 23253141
[(3aS,4R,6R,7S,10S,11aR)-6,7-dihydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,7,8,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162911213
(6-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-4-yl) 4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 163074588
[(1R,2Z,4S,8R,9R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 140514617
[(3aR,4S,6R,7Z,10E,11aS)-6-hydroxy-6,10-dimethyl-3-methylidene-2,9-dioxo-3a,4,5,11a-tetrahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 162938299
[(1R,2Z,4S,8R,9R,11R)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 89163803
[(1S,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 171149195
[(1S,2E,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] 2-methylpropanoate
CID 100912046
[(1R,2R,4R,5R,7R,9Z,11R)-4-hydroxy-4,9-dimethyl-14-methylidene-8,13-dioxo-6,12-dioxatricyclo[9.3.0.05,7]tetradec-9-en-2-yl] 2-methylpropanoate
CID 44566960
[(1R,2Z,4R,8R,9R,11S)-1-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl] 2-methylpropanoate
CID 6440470
[(1R,2R,4R,6R,8S,9Z,11R)-8-acetyloxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] 2-methylpropanoate
CID 5281510
[(1R,3S,4R,8R,9Z,13R)-15-hydroxy-5-methylidene-6-oxo-7,14,16-trioxatetracyclo[8.4.3.01,13.04,8]heptadec-9-en-3-yl] 2-methylpropanoate
CID 15726882

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate?
The IUPAC name of [(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate (CID 162878533) is [(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate.
What is the SMILES notation for [(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate?
The canonical SMILES for [(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate is C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H](O)[C@]3(C)C[C@H](OC(=O)C(C)C)[C@@H]12.
What is the InChIKey of [(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate?
The InChIKey is OTRINJUJLXCDRB-KQHRVAEHSA-N. The full InChI is InChI=1S/C19H24O6/c1-8(2)17(22)24-12-7-19(5)13(21)6-11(20)9(3)15(19)16-14(12)10(4)18(23)25-16/h8,12-14,16,21H,4,6-7H2,1-3,5H3/t12-,13+,14+,16-,19-/m0/s1.
What are the key properties of [(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate?
[(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate has a molecular weight of 348.40 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5aR,6R,9bS)-6-hydroxy-5a,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-4-yl] 2-methylpropanoate is sourced from PubChem (CID 162878533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).