5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one

C21H22O8 — CID 72802691

IUPAC5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one
SMILESCOc1cc(C=C2CC(c3cc(OC)c(O)c(OC)c3)OC2=O)cc(OC)c1O
InChIInChI=1S/C21H22O8/c1-25-15-6-11(7-16(26-2)19(15)22)5-13-10-14(29-21(13)24)12-8-17(27-3)20(23)18(9-12)28-4/h5-9,14,22-23H,10H2,1-4H3
InChIKeyKZSJWQVXQDYKAN-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.20
Rot. Bonds6

About 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one

5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one (PubChem CID 72802691) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one
PubChem CID72802691
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one
SMILESCOc1cc(C=C2CC(c3cc(OC)c(O)c(OC)c3)OC2=O)cc(OC)c1O
InChIInChI=1S/C21H22O8/c1-25-15-6-11(7-16(26-2)19(15)22)5-13-10-14(29-21(13)24)12-8-17(27-3)20(23)18(9-12)28-4/h5-9,14,22-23H,10H2,1-4H3
InChIKeyKZSJWQVXQDYKAN-UHFFFAOYSA-N
XLogP3.20
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one?
The IUPAC name of 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one (CID 72802691) is 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one.
What is the SMILES notation for 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one?
The canonical SMILES for 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one is COc1cc(C=C2CC(c3cc(OC)c(O)c(OC)c3)OC2=O)cc(OC)c1O.
What is the InChIKey of 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one?
The InChIKey is KZSJWQVXQDYKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O8/c1-25-15-6-11(7-16(26-2)19(15)22)5-13-10-14(29-21(13)24)12-8-17(27-3)20(23)18(9-12)28-4/h5-9,14,22-23H,10H2,1-4H3.
What are the key properties of 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one?
5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one has a molecular weight of 402.40 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 72802691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).