(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

C28H36O10 — CID 155544335

IUPAC(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
SMILESCC1=C(O)/C(=C(O)/C=C/C=C/CO)[C@@H]2[C@]3(C)C(O)=C(C(=O)CC/C=C/CO)C[C@](C)(O)[C@]3(O)O[C@]2(C)C1=O
InChIInChI=1S/C28H36O10/c1-16-21(33)20(19(32)12-8-6-10-14-30)22-26(3)24(35)17(18(31)11-7-5-9-13-29)15-25(2,36)28(26,37)38-27(22,4)23(16)34/h5-6,8-10,12,22,29-30,32-33,35-37H,7,11,13-15H2,1-4H3/b9-5+,10-6+,12-8+,20-19+/t22-,25+,26-,27+,28+/m1/s1
InChIKeyRZNRBAPLIPTZLE-BMBXHSQUSA-N
MW532.59 g/mol
LogP2.28
Rot. Bonds8

About (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

(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 (PubChem CID 155544335) has the molecular formula C28H36O10 and a molecular weight of 532.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155544335
Molecular FormulaC28H36O10
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC Name(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
SMILESCC1=C(O)/C(=C(O)/C=C/C=C/CO)[C@@H]2[C@]3(C)C(O)=C(C(=O)CC/C=C/CO)C[C@](C)(O)[C@]3(O)O[C@]2(C)C1=O
InChIInChI=1S/C28H36O10/c1-16-21(33)20(19(32)12-8-6-10-14-30)22-26(3)24(35)17(18(31)11-7-5-9-13-29)15-25(2,36)28(26,37)38-27(22,4)23(16)34/h5-6,8-10,12,22,29-30,32-33,35-37H,7,11,13-15H2,1-4H3/b9-5+,10-6+,12-8+,20-19+/t22-,25+,26-,27+,28+/m1/s1
InChIKeyRZNRBAPLIPTZLE-BMBXHSQUSA-N
XLogP2.28
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 52.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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

[(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
[(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,4R)-4-acetyloxy-3-methylpent-2-enoate
CID 25015592
[(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
CID 122179261
Bisvertinolone
CID 44584013
[(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)-6,7-dihydroxyocta-2,4-dienoate
CID 44480473
Ustusolate C
CID 44557565
(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
Ustusolate B
CID 44557564

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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 (CID 155544335) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(O)/C(=C(O)/C=C/C=C/CO)[C@@H]2[C@]3(C)C(O)=C(C(=O)CC/C=C/CO)C[C@](C)(O)[C@]3(O)O[C@]2(C)C1=O.
What is the InChIKey of (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?
The InChIKey is RZNRBAPLIPTZLE-BMBXHSQUSA-N. The full InChI is InChI=1S/C28H36O10/c1-16-21(33)20(19(32)12-8-6-10-14-30)22-26(3)24(35)17(18(31)11-7-5-9-13-29)15-25(2,36)28(26,37)38-27(22,4)23(16)34/h5-6,8-10,12,22,29-30,32-33,35-37H,7,11,13-15H2,1-4H3/b9-5+,10-6+,12-8+,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]-2,5a,6,9-tetrahydroxy-8-[(E)-6-hydroxyhex-4-enoyl]-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]-2,5a,6,9-tetrahydroxy-8-[(E)-6-hydroxyhex-4-enoyl]-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one has a molecular weight of 532.59 g/mol, XLogP of 2.28, 8 rotatable bonds, 7 hydrogen bond donors, and 10 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]-2,5a,6,9-tetrahydroxy-8-[(E)-6-hydroxyhex-4-enoyl]-3,4a,6,9a-tetramethyl-7,9b-dihydrodibenzofuran-4-one is sourced from PubChem (CID 155544335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).