(3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate

C24H32O5 — CID 72730086

IUPAC(3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate
SMILESC=C1COC2(O)C=C3C=CC(OC(=O)C=CC=CC(C)CC)C(C)C3(C)CC12O
InChIInChI=1S/C24H32O5/c1-6-16(2)9-7-8-10-21(25)29-20-12-11-19-13-24(27)23(26,17(3)14-28-24)15-22(19,5)18(20)4/h7-13,16,18,20,26-27H,3,6,14-15H2,1-2,4-5H3
InChIKeyJJQRQIUKYIKXNV-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.61
Rot. Bonds5

About (3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate

(3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate (PubChem CID 72730086) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate.

Molecular Properties

Compound Name(3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate
PubChem CID72730086
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate
SMILESC=C1COC2(O)C=C3C=CC(OC(=O)C=CC=CC(C)CC)C(C)C3(C)CC12O
InChIInChI=1S/C24H32O5/c1-6-16(2)9-7-8-10-21(25)29-20-12-11-19-13-24(27)23(26,17(3)14-28-24)15-22(19,5)18(20)4/h7-13,16,18,20,26-27H,3,6,14-15H2,1-2,4-5H3
InChIKeyJJQRQIUKYIKXNV-UHFFFAOYSA-N
XLogP3.61
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate with MolForge

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Related Compounds

2-[(2R,7S,8R,8aR)-2-hydroxy-7-[(2E,4E,6S)-6-(hydroxymethyl)octa-2,4-dienoyl]oxy-8,8a-dimethyl-3-oxo-7,8-dihydro-1H-naphthalen-2-yl]prop-2-enoic acid
CID 139588236
(3aR,4aS,5S,9aR)-3a-hydroxy-9a-methoxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one
CID 162894041
[(3S,5aR,7aR,8R,11aR,11bR)-8-[(4-hydroxy-5,6-dimethyl-2-oxopyran-3-yl)methyl]-4,4,7a,11b-tetramethyl-9-methylidene-1,2,3,5a,6,7,8,10,11,11a-decahydronaphtho[2,1-b]oxepin-3-yl] (2E,4E,6S)-6-methylocta-2,4-dienoate
CID 162653354
(13-acetyloxy-4,11-dihydroxy-10,11-dimethyl-7-methylidene-2,5-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-14-yl) (2E,4E,6E,8E)-8,10-dimethyldodeca-2,4,6,8-tetraenoate
CID 102132913
[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-1-[(2R)-2-methylbutyl]-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-octa-2,4,6-trienoate
CID 101447109
(2E,4E,6R,8Z,10E,12R)-N-methoxy-N,6,12-trimethyltetradeca-2,4,8,10-tetraenamide
CID 158828106
(1,9b-dihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) (2E,4E)-6,7-dihydroxyocta-2,4-dienoate
CID 45359518
[(5R,5aR,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6R,7R)-6,7-dihydroxyocta-2,4-dienoate
CID 38354324
[(5R,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6,7-dihydroxyocta-2,4-dienoate
CID 23983650
[(5R,5aR,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6R,7S)-6,7-dihydroxyocta-2,4-dienoate
CID 38354328
[(1R,2R,5R,6S)-1-methyl-4-oxo-2-[(1E,3E,5R,7E,9E,11S)-5,7,11-trimethyltrideca-1,3,7,9-tetraenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-yl] acetate
CID 10573184
(3R,3aS,4R,7S)-7-[(2E,4E,6R)-4,6-dimethylocta-2,4-dienoyl]oxy-3-(2-formylprop-2-enyl)-3a-methyl-2-oxo-4,5,6,7-tetrahydro-3H-indene-4-carboxylic acid
CID 163025220

Frequently Asked Questions

What is the IUPAC name of (3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate?
The IUPAC name of (3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate (CID 72730086) is (3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate.
What is the SMILES notation for (3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate?
The canonical SMILES for (3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate is C=C1COC2(O)C=C3C=CC(OC(=O)C=CC=CC(C)CC)C(C)C3(C)CC12O.
What is the InChIKey of (3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate?
The InChIKey is JJQRQIUKYIKXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5/c1-6-16(2)9-7-8-10-21(25)29-20-12-11-19-13-24(27)23(26,17(3)14-28-24)15-22(19,5)18(20)4/h7-13,16,18,20,26-27H,3,6,14-15H2,1-2,4-5H3.
What are the key properties of (3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate?
(3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate has a molecular weight of 400.52 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-5,6-dihydro-4H-benzo[f][1]benzofuran-6-yl) 6-methylocta-2,4-dienoate is sourced from PubChem (CID 72730086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).