(4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione

C28H32O8 — CID 44584013

IUPAC(4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione
SMILESC/C=C/C=C/C(=O)C1=C[C@@]2(C)[C@H]3/C(=C(O)\C=C\C=C\C)C(O)=C(C)C(=O)[C@@]3(C)O[C@@]2(O)[C@@](C)(O)C1=O
InChIInChI=1S/C28H32O8/c1-7-9-11-13-18(29)17-15-25(4)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)26(22,5)36-28(25,35)27(6,34)24(17)33/h7-15,22,30-31,34-35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,20-19+/t22-,25+,26+,27+,28-/m1/s1
InChIKeyNCHYGSCJZYVXGX-QQRNOQAZSA-N
MW496.56 g/mol
LogP3.41
Rot. Bonds5

About (4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione

(4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione (PubChem CID 44584013) has the molecular formula C28H32O8 and a molecular weight of 496.56 g/mol. Its IUPAC name is (4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione.

Molecular Properties

Compound Name(4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione
PubChem CID44584013
Molecular FormulaC28H32O8
Molecular Weight496.56 g/mol
Exact Mass496.21
IUPAC Name(4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione
SMILESC/C=C/C=C/C(=O)C1=C[C@@]2(C)[C@H]3/C(=C(O)\C=C\C=C\C)C(O)=C(C)C(=O)[C@@]3(C)O[C@@]2(O)[C@@](C)(O)C1=O
InChIInChI=1S/C28H32O8/c1-7-9-11-13-18(29)17-15-25(4)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)26(22,5)36-28(25,35)27(6,34)24(17)33/h7-15,22,30-31,34-35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,20-19+/t22-,25+,26+,27+,28-/m1/s1
InChIKeyNCHYGSCJZYVXGX-QQRNOQAZSA-N
XLogP3.41
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione with MolForge

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Related Compounds

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(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
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(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
Dihydrobisvertinolone
CID 11352806
(1Ar,4as,4bs,9as)-1a,6-diacetyl-4,4a,7-trihydroxy-3,4b-dimethyl-1ah-benzo[b]oxireno[2,3-h]benzofuran2,5(4ah,4bh)-dione
CID 118721737
(2Z,4S,4aR,5aS,9Z,9aR,9bR)-2,9-bis[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-4,4a,8-trihydroxy-4,5a,7,9b-tetramethyl-3,9a-dihydrodibenzofuran-1,6-dione
CID 155543645
(1Z,4aS,5aR,6S,9aR,9bR)-1-[(2E,4E)-1,6-dihydroxyhexa-2,4-dienylidene]-2,5a,6,9-tetrahydroxy-8-[(E)-6-hydroxyhex-4-enoyl]-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one
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(2R,6S,6aR,7aS,11E,11aR,11bR)-6,6a,10-trihydroxy-11-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-6,7a,9,11b-tetramethyl-2-[(E)-prop-1-enyl]-2,3,5,11a-tetrahydro-[1]benzofuro[2,3-h]chromene-4,8-dione
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(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
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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione?
The IUPAC name of (4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione (CID 44584013) is (4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione.
What is the SMILES notation for (4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione?
The canonical SMILES for (4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione is C/C=C/C=C/C(=O)C1=C[C@@]2(C)[C@H]3/C(=C(O)\C=C\C=C\C)C(O)=C(C)C(=O)[C@@]3(C)O[C@@]2(O)[C@@](C)(O)C1=O.
What is the InChIKey of (4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione?
The InChIKey is NCHYGSCJZYVXGX-QQRNOQAZSA-N. The full InChI is InChI=1S/C28H32O8/c1-7-9-11-13-18(29)17-15-25(4)22-20(19(30)14-12-10-8-2)21(31)16(3)23(32)26(22,5)36-28(25,35)27(6,34)24(17)33/h7-15,22,30-31,34-35H,1-6H3/b9-7+,10-8+,13-11+,14-12+,20-19+/t22-,25+,26+,27+,28-/m1/s1.
What are the key properties of (4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione?
(4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione has a molecular weight of 496.56 g/mol, XLogP of 3.41, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5aS,9Z,9aR,9bS)-2-[(2E,4E)-hexa-2,4-dienoyl]-4,4a,8-trihydroxy-9-[(2E,4E)-1-hydroxyhexa-2,4-dienylidene]-4,5a,7,9b-tetramethyl-9aH-dibenzofuran-3,6-dione is sourced from PubChem (CID 44584013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).