(1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one

C29H38O8 — CID 5368913

IUPAC(1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one
SMILESC/C=C/C=C/C(O)=C1/C(OC)=C(C)C(=O)C2(C)OC3(O)C(C)(O)CC(C(=O)CC/C=C/C)=C(O)C3(C)C12
InChIInChI=1S/C29H38O8/c1-8-10-12-14-19(30)18-16-26(4,34)29(35)27(5,25(18)33)23-21(20(31)15-13-11-9-2)22(36-7)17(3)24(32)28(23,6)37-29/h8-11,13,15,23,31,33-35H,12,14,16H2,1-7H3/b10-8+,11-9+,15-13+,21-20+
InChIKeyKGJOFKCTTRSMNE-OORXHBCQSA-N
MW514.62 g/mol
LogP4.43
Rot. Bonds7

About (1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one

(1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one (PubChem CID 5368913) has the molecular formula C29H38O8 and a molecular weight of 514.62 g/mol. Its IUPAC name is (1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one.

Molecular Properties

Compound Name(1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one
PubChem CID5368913
Molecular FormulaC29H38O8
Molecular Weight514.62 g/mol
Exact Mass514.26
IUPAC Name(1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one
SMILESC/C=C/C=C/C(O)=C1/C(OC)=C(C)C(=O)C2(C)OC3(O)C(C)(O)CC(C(=O)CC/C=C/C)=C(O)C3(C)C12
InChIInChI=1S/C29H38O8/c1-8-10-12-14-19(30)18-16-26(4,34)29(35)27(5,25(18)33)23-21(20(31)15-13-11-9-2)22(36-7)17(3)24(32)28(23,6)37-29/h8-11,13,15,23,31,33-35H,12,14,16H2,1-7H3/b10-8+,11-9+,15-13+,21-20+
InChIKeyKGJOFKCTTRSMNE-OORXHBCQSA-N
XLogP4.43
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylpent-2-enoate
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Bisvertinolone
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(1R,8R,9R,13S)-6,13-diacetyl-5,9,10-trihydroxy-8,11-dimethyl-2,14-dioxatetracyclo[7.5.0.01,13.03,8]tetradeca-3,5,10-triene-7,12-dione
CID 71454293
(2Z,4S,4aR,5aS,9Z,9aR,9bR)-4,4a,8-trihydroxy-2,9-bis[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione
CID 102469778
(1Z,4aS,5aR,6S,9aR,9bR)-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one
CID 155542085
(2Z,4S,4aR,5aS,9Z,9aR,9bR)-9-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-2-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione
CID 155545545
[(1R,2S,3R,6S,8E,10S,12R,14R,15R)-1,2-dihydroxy-3,7,7,10,14-pentamethyl-11-oxo-16,17-dioxatricyclo[10.3.1.13,6]heptadec-8-en-15-yl] (E)-4-hydroxy-3-methylbut-2-enoate
CID 122179263
(4S,4aR,5aS,9bS)-2,9-bis[(2E,4E)-hexa-2,4-dienoyl]-4,4a,6,8-tetrahydroxy-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3-one
CID 134816576
(3aR,4aR,5R,9aS)-3a,9a-dihydroxy-4a,5-dimethyl-3-methylidene-4,5-dihydrobenzo[f][1]benzofuran-6-one
CID 14335796
Dihydrobisvertinolone
CID 11352806
Microsphaeropsisin B
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Microsphaeropsisin C
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Frequently Asked Questions

What is the IUPAC name of (1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one?
The IUPAC name of (1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one (CID 5368913) is (1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one.
What is the SMILES notation for (1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one?
The canonical SMILES for (1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one is C/C=C/C=C/C(O)=C1/C(OC)=C(C)C(=O)C2(C)OC3(O)C(C)(O)CC(C(=O)CC/C=C/C)=C(O)C3(C)C12.
What is the InChIKey of (1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one?
The InChIKey is KGJOFKCTTRSMNE-OORXHBCQSA-N. The full InChI is InChI=1S/C29H38O8/c1-8-10-12-14-19(30)18-16-26(4,34)29(35)27(5,25(18)33)23-21(20(31)15-13-11-9-2)22(36-7)17(3)24(32)28(23,6)37-29/h8-11,13,15,23,31,33-35H,12,14,16H2,1-7H3/b10-8+,11-9+,15-13+,21-20+.
What are the key properties of (1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one?
(1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one has a molecular weight of 514.62 g/mol, XLogP of 4.43, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-8-[(E)-hex-4-enoyl]-5a,6,9-trihydroxy-1-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-2-methoxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one is sourced from PubChem (CID 5368913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).