(3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one

C22H24O8 — CID 139607773

IUPAC(3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
SMILESCOc1cc(CC2COC(=O)/C2=C\c2cc(OC)c(OC)c(OC)c2)cc(O)c1O
InChIInChI=1S/C22H24O8/c1-26-17-8-12(7-16(23)20(17)24)5-14-11-30-22(25)15(14)6-13-9-18(27-2)21(29-4)19(10-13)28-3/h6-10,14,23-24H,5,11H2,1-4H3/b15-6-
InChIKeyALIKCRHFMLTZHA-UUASQNMZSA-N
MW416.43 g/mol
LogP2.93
Rot. Bonds7

About (3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one

(3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one (PubChem CID 139607773) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is (3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
PubChem CID139607773
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name(3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
SMILESCOc1cc(CC2COC(=O)/C2=C\c2cc(OC)c(OC)c(OC)c2)cc(O)c1O
InChIInChI=1S/C22H24O8/c1-26-17-8-12(7-16(23)20(17)24)5-14-11-30-22(25)15(14)6-13-9-18(27-2)21(29-4)19(10-13)28-3/h6-10,14,23-24H,5,11H2,1-4H3/b15-6-
InChIKeyALIKCRHFMLTZHA-UUASQNMZSA-N
XLogP2.93
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one?
The IUPAC name of (3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one (CID 139607773) is (3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one.
What is the SMILES notation for (3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one?
The canonical SMILES for (3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one is COc1cc(CC2COC(=O)/C2=C\c2cc(OC)c(OC)c(OC)c2)cc(O)c1O.
What is the InChIKey of (3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one?
The InChIKey is ALIKCRHFMLTZHA-UUASQNMZSA-N. The full InChI is InChI=1S/C22H24O8/c1-26-17-8-12(7-16(23)20(17)24)5-14-11-30-22(25)15(14)6-13-9-18(27-2)21(29-4)19(10-13)28-3/h6-10,14,23-24H,5,11H2,1-4H3/b15-6-.
What are the key properties of (3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one?
(3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one has a molecular weight of 416.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 139607773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).