(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one

C15H18O5 — CID 6024938

IUPAC(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
SMILESCOc1cc(/C=C2\CC(C)OC2=O)cc(OC)c1OC
InChIInChI=1S/C15H18O5/c1-9-5-11(15(16)20-9)6-10-7-12(17-2)14(19-4)13(8-10)18-3/h6-9H,5H2,1-4H3/b11-6+
InChIKeyLGUNFGFMMBPBAX-IZZDOVSWSA-N
MW278.30 g/mol
LogP2.43
Rot. Bonds4

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

(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one (PubChem CID 6024938) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
PubChem CID6024938
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
SMILESCOc1cc(/C=C2\CC(C)OC2=O)cc(OC)c1OC
InChIInChI=1S/C15H18O5/c1-9-5-11(15(16)20-9)6-10-7-12(17-2)14(19-4)13(8-10)18-3/h6-9H,5H2,1-4H3/b11-6+
InChIKeyLGUNFGFMMBPBAX-IZZDOVSWSA-N
XLogP2.43
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,4,5-Trimethoxybenzoic Acid
CID 8357
4-Hydroxy-3,5-dimethoxycinnamic acid
CID 637775
3,4,5-Trimethoxycinnamic acid
CID 735755
3,4,5-Trimethoxybenzaldehyde
CID 6858
Methyl 3,4,5-trimethoxybenzoate
CID 15956
Sinapic acid
CID 10743
5-Hydroxyferulic acid
CID 446834
3,4,5-Trimethoxyhydrocinnamic acid
CID 64860
Sinapinic acid
CID 1549091
Methyl 3,4,5-trimethoxycinnamate
CID 735846
1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-
CID 22016
trans-2,3,4-Trimethoxycinnamic acid
CID 735841

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one?
The IUPAC name of (3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one (CID 6024938) is (3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one.
What is the SMILES notation for (3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one?
The canonical SMILES for (3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one is COc1cc(/C=C2\CC(C)OC2=O)cc(OC)c1OC.
What is the InChIKey of (3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one?
The InChIKey is LGUNFGFMMBPBAX-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H18O5/c1-9-5-11(15(16)20-9)6-10-7-12(17-2)14(19-4)13(8-10)18-3/h6-9H,5H2,1-4H3/b11-6+.
What are the key properties of (3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one?
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one has a molecular weight of 278.30 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 6024938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).