(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

C23H34O7 — CID 45359518

IUPAC(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
SMILESCC(O)C(O)/C=C/C=C/C(=O)OC1C=C2COC(O)C2(O)C2(C)CCCC(C)(C)C12
InChIInChI=1S/C23H34O7/c1-14(24)16(25)8-5-6-9-18(26)30-17-12-15-13-29-20(27)23(15,28)22(4)11-7-10-21(2,3)19(17)22/h5-6,8-9,12,14,16-17,19-20,24-25,27-28H,7,10-11,13H2,1-4H3/b8-5+,9-6+
InChIKeyOLASRWUDFJOKGB-XVYDYJIPSA-N
MW422.52 g/mol
LogP1.60
Rot. Bonds5

About (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

(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 (PubChem CID 45359518) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID45359518
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name(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
SMILESCC(O)C(O)/C=C/C=C/C(=O)OC1C=C2COC(O)C2(O)C2(C)CCCC(C)(C)C12
InChIInChI=1S/C23H34O7/c1-14(24)16(25)8-5-6-9-18(26)30-17-12-15-13-29-20(27)23(15,28)22(4)11-7-10-21(2,3)19(17)22/h5-6,8-9,12,14,16-17,19-20,24-25,27-28H,7,10-11,13H2,1-4H3/b8-5+,9-6+
InChIKeyOLASRWUDFJOKGB-XVYDYJIPSA-N
XLogP1.60
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

[(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
(9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl) octa-2,4,6-trienoate
CID 75007145
[(5R,5aS,9aS,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-oxoocta-2,4,6-trienoate
CID 169492419
[(5R,5aR,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E)-6-oxohexa-2,4-dienoate
CID 51693294
[(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
[(5R,5aS,9aR,9bS)-9b-hydroxy-6,6,9a-trimethyl-1-oxo-3,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] (2E,4E,6E)-8-hydroxyocta-2,4,6-trienoate
CID 93063462
(1,7,9b-trihydroxy-6,6,9a-trimethyl-3,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-5-yl) acetate
CID 162977848
(1R,4S,4aR,8aS)-2-formyl-1-hydroxy-5,5,8a-trimethyl-4-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-4a,6,7,8-tetrahydro-4H-naphthalene-1-carboxylic acid
CID 38357600
[(1R,4S,4aS,8aS)-3,4-diformyl-4-hydroxy-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-1-yl] (E)-but-2-enoate
CID 10568731
[(1R,5R,5aS,9aS,9bS)-1,9b-dihydroxy-6,6,9a-trimethyl-3-oxo-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-5-yl] acetate
CID 16739250

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(O)C(O)/C=C/C=C/C(=O)OC1C=C2COC(O)C2(O)C2(C)CCCC(C)(C)C12.
What is the InChIKey of (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?
The InChIKey is OLASRWUDFJOKGB-XVYDYJIPSA-N. The full InChI is InChI=1S/C23H34O7/c1-14(24)16(25)8-5-6-9-18(26)30-17-12-15-13-29-20(27)23(15,28)22(4)11-7-10-21(2,3)19(17)22/h5-6,8-9,12,14,16-17,19-20,24-25,27-28H,7,10-11,13H2,1-4H3/b8-5+,9-6+.
What are the key properties of (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?
(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 has a molecular weight of 422.52 g/mol, XLogP of 1.60, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 45359518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).