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

C23H26O7 — CID 10971712

IUPAC(3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
SMILESCOc1ccc(C[C@@H]2COC(=O)/C2=C/c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C23H26O7/c1-25-18-7-6-14(10-19(18)26-2)8-16-13-30-23(24)17(16)9-15-11-20(27-3)22(29-5)21(12-15)28-4/h6-7,9-12,16H,8,13H2,1-5H3/b17-9+/t16-/m1/s1
InChIKeyOQAFLGUEZCOBBQ-BRMCRPDNSA-N
MW414.45 g/mol
LogP3.53
Rot. Bonds8

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

(3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one (PubChem CID 10971712) has the molecular formula C23H26O7 and a molecular weight of 414.45 g/mol. Its IUPAC name is (3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
PubChem CID10971712
Molecular FormulaC23H26O7
Molecular Weight414.45 g/mol
Exact Mass414.17
IUPAC Name(3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
SMILESCOc1ccc(C[C@@H]2COC(=O)/C2=C/c2cc(OC)c(OC)c(OC)c2)cc1OC
InChIInChI=1S/C23H26O7/c1-25-18-7-6-14(10-19(18)26-2)8-16-13-30-23(24)17(16)9-15-11-20(27-3)22(29-5)21(12-15)28-4/h6-7,9-12,16H,8,13H2,1-5H3/b17-9+/t16-/m1/s1
InChIKeyOQAFLGUEZCOBBQ-BRMCRPDNSA-N
XLogP3.53
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one?
The IUPAC name of (3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one (CID 10971712) is (3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one.
What is the SMILES notation for (3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one?
The canonical SMILES for (3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one is COc1ccc(C[C@@H]2COC(=O)/C2=C/c2cc(OC)c(OC)c(OC)c2)cc1OC.
What is the InChIKey of (3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one?
The InChIKey is OQAFLGUEZCOBBQ-BRMCRPDNSA-N. The full InChI is InChI=1S/C23H26O7/c1-25-18-7-6-14(10-19(18)26-2)8-16-13-30-23(24)17(16)9-15-11-20(27-3)22(29-5)21(12-15)28-4/h6-7,9-12,16H,8,13H2,1-5H3/b17-9+/t16-/m1/s1.
What are the key properties of (3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one?
(3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one has a molecular weight of 414.45 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 10971712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).