(5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one

C27H28O5 — CID 54675755

IUPAC(5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one
SMILESCC(C)=CCc1cc(/C=C2\OC(=O)C(c3ccc(O)c(CC=C(C)C)c3)=C2O)ccc1O
InChIInChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/b24-14-
InChIKeyLFDYHAWYVIBCDT-OYKKKHCWSA-N
MW432.52 g/mol
LogP5.98
Rot. Bonds6

About (5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one

(5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one (PubChem CID 54675755) has the molecular formula C27H28O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one.

Molecular Properties

Compound Name(5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one
PubChem CID54675755
Molecular FormulaC27H28O5
Molecular Weight432.52 g/mol
Exact Mass432.19
IUPAC Name(5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one
SMILESCC(C)=CCc1cc(/C=C2\OC(=O)C(c3ccc(O)c(CC=C(C)C)c3)=C2O)ccc1O
InChIInChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/b24-14-
InChIKeyLFDYHAWYVIBCDT-OYKKKHCWSA-N
XLogP5.98
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 10405953
Terbuficin
CID 3084235
Butyrolactone I
CID 51340302
Aspulvinone E
CID 54675753
(alphaE)-alpha-(4-(3,4-Dihydroxyphenyl)-3-hydroxy-5-oxo-2(5H)-furanylidene)-4-hydroxybenzeneacetic acid
CID 54730624
(E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
CID 9947201
2-{[3-(3,5-DI-Tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl 3-(3,5-DI-tert-butyl-4-hydroxyphenyl)propanoate
CID 2848223
Butyrolactone III
CID 10003354
3',4,4'-Trihydroxypulvinone
CID 131751048
4'-O-Demethylversicolactone D
CID 123740
dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 11531308
Eutypoid B
CID 50993749

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one?
The IUPAC name of (5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one (CID 54675755) is (5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one.
What is the SMILES notation for (5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one?
The canonical SMILES for (5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one is CC(C)=CCc1cc(/C=C2\OC(=O)C(c3ccc(O)c(CC=C(C)C)c3)=C2O)ccc1O.
What is the InChIKey of (5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one?
The InChIKey is LFDYHAWYVIBCDT-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H28O5/c1-16(2)5-8-19-13-18(7-11-22(19)28)14-24-26(30)25(27(31)32-24)21-10-12-23(29)20(15-21)9-6-17(3)4/h5-7,10-15,28-30H,8-9H2,1-4H3/b24-14-.
What are the key properties of (5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one?
(5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one has a molecular weight of 432.52 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]furan-2-one is sourced from PubChem (CID 54675755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).