(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

C28H36O8 — CID 155542085

IUPAC(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
SMILESC/C=C/C=C/C(O)=C1/C(O)=C(C)C(=O)[C@@]2(C)O[C@@]3(O)[C@@](C)(O)CC(C(=O)CC/C=C/C)=C(O)[C@@]3(C)[C@@H]12
InChIInChI=1S/C28H36O8/c1-7-9-11-13-18(29)17-15-25(4,34)28(35)26(5,24(17)33)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)27(22,6)36-28/h7-10,12,14,22,30-31,33-35H,11,13,15H2,1-6H3/b9-7+,10-8+,14-12+,20-19+/t22-,25+,26-,27+,28+/m1/s1
InChIKeyOULPISVRNVZFCA-VWMOTQSOSA-N
MW500.59 g/mol
LogP4.34
Rot. Bonds6

About (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

(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 (PubChem CID 155542085) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155542085
Molecular FormulaC28H36O8
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Name(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
SMILESC/C=C/C=C/C(O)=C1/C(O)=C(C)C(=O)[C@@]2(C)O[C@@]3(O)[C@@](C)(O)CC(C(=O)CC/C=C/C)=C(O)[C@@]3(C)[C@@H]12
InChIInChI=1S/C28H36O8/c1-7-9-11-13-18(29)17-15-25(4,34)28(35)26(5,24(17)33)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)27(22,6)36-28/h7-10,12,14,22,30-31,33-35H,11,13,15H2,1-6H3/b9-7+,10-8+,14-12+,20-19+/t22-,25+,26-,27+,28+/m1/s1
InChIKeyOULPISVRNVZFCA-VWMOTQSOSA-N
XLogP4.34
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.34
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C=C/C=C/C(O)=C1/C(O)=C(C)C(=O)[C@@]2(C)O[C@@]3(O)[C@@](C)(O)CC(C(=O)CC/C=C/C)=C(O)[C@@]3(C)[C@@H]12.
What is the InChIKey of (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?
The InChIKey is OULPISVRNVZFCA-VWMOTQSOSA-N. The full InChI is InChI=1S/C28H36O8/c1-7-9-11-13-18(29)17-15-25(4,34)28(35)26(5,24(17)33)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)27(22,6)36-28/h7-10,12,14,22,30-31,33-35H,11,13,15H2,1-6H3/b9-7+,10-8+,14-12+,20-19+/t22-,25+,26-,27+,28+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 500.59 g/mol, XLogP of 4.34, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155542085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).