(1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one

C28H36O9 — CID 155568546

IUPAC(1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one
SMILESC/C=C/CCC(=O)C1=C(O)[C@@]2(C)[C@H]3/C(=C(O)\C=C\C=C\CO)C(O)=C(C)C(=O)[C@@]3(C)O[C@@]2(O)[C@@](C)(O)C1
InChIInChI=1S/C28H36O9/c1-6-7-9-12-18(30)17-15-25(3,35)28(36)26(4,24(17)34)22-20(19(31)13-10-8-11-14-29)21(32)16(2)23(33)27(22,5)37-28/h6-8,10-11,13,22,29,31-32,34-36H,9,12,14-15H2,1-5H3/b7-6+,11-8+,13-10+,20-19+/t22-,25+,26-,27+,28+/m1/s1
InChIKeyKMTGDGHEIYEPJT-UWPQLJDASA-N
MW516.59 g/mol
LogP3.31
Rot. Bonds7

About (1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one

(1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one (PubChem CID 155568546) has the molecular formula C28H36O9 and a molecular weight of 516.59 g/mol. Its IUPAC name is (1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one.

Molecular Properties

Compound Name(1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one
PubChem CID155568546
Molecular FormulaC28H36O9
Molecular Weight516.59 g/mol
Exact Mass516.24
IUPAC Name(1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one
SMILESC/C=C/CCC(=O)C1=C(O)[C@@]2(C)[C@H]3/C(=C(O)\C=C\C=C\CO)C(O)=C(C)C(=O)[C@@]3(C)O[C@@]2(O)[C@@](C)(O)C1
InChIInChI=1S/C28H36O9/c1-6-7-9-12-18(30)17-15-25(3,35)28(36)26(4,24(17)34)22-20(19(31)13-10-8-11-14-29)21(32)16(2)23(33)27(22,5)37-28/h6-8,10-11,13,22,29,31-32,34-36H,9,12,14-15H2,1-5H3/b7-6+,11-8+,13-10+,20-19+/t22-,25+,26-,27+,28+/m1/s1
InChIKeyKMTGDGHEIYEPJT-UWPQLJDASA-N
XLogP3.31
TPSA164.75 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 53.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of (1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one?
The IUPAC name of (1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one (CID 155568546) is (1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one.
What is the SMILES notation for (1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one?
The canonical SMILES for (1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one is C/C=C/CCC(=O)C1=C(O)[C@@]2(C)[C@H]3/C(=C(O)\C=C\C=C\CO)C(O)=C(C)C(=O)[C@@]3(C)O[C@@]2(O)[C@@](C)(O)C1.
What is the InChIKey of (1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one?
The InChIKey is KMTGDGHEIYEPJT-UWPQLJDASA-N. The full InChI is InChI=1S/C28H36O9/c1-6-7-9-12-18(30)17-15-25(3,35)28(36)26(4,24(17)34)22-20(19(31)13-10-8-11-14-29)21(32)16(2)23(33)27(22,5)37-28/h6-8,10-11,13,22,29,31-32,34-36H,9,12,14-15H2,1-5H3/b7-6+,11-8+,13-10+,20-19+/t22-,25+,26-,27+,28+/m1/s1.
What are the key properties of (1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one?
(1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one has a molecular weight of 516.59 g/mol, XLogP of 3.31, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-8-[(E)-hex-4-enoyl]-2,5a,6,9-tetrahydroxy-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one is sourced from PubChem (CID 155568546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).