(3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one

C21H20O6 — CID 87075410

IUPAC(3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one
SMILESCOc1ccc(/C=C2\C(=O)OCC2Cc2ccc3c(c2)OOC3)cc1OC
InChIInChI=1S/C21H20O6/c1-23-18-6-4-14(10-20(18)24-2)8-17-16(11-25-21(17)22)7-13-3-5-15-12-26-27-19(15)9-13/h3-6,8-10,16H,7,11-12H2,1-2H3/b17-8-
InChIKeyBDINWTIXTPXNJJ-IUXPMGMMSA-N
MW368.39 g/mol
LogP3.33
Rot. Bonds5

About (3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one

(3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one (PubChem CID 87075410) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is (3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one
PubChem CID87075410
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name(3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one
SMILESCOc1ccc(/C=C2\C(=O)OCC2Cc2ccc3c(c2)OOC3)cc1OC
InChIInChI=1S/C21H20O6/c1-23-18-6-4-14(10-20(18)24-2)8-17-16(11-25-21(17)22)7-13-3-5-15-12-26-27-19(15)9-13/h3-6,8-10,16H,7,11-12H2,1-2H3/b17-8-
InChIKeyBDINWTIXTPXNJJ-IUXPMGMMSA-N
XLogP3.33
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one?
The IUPAC name of (3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one (CID 87075410) is (3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one.
What is the SMILES notation for (3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one?
The canonical SMILES for (3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one is COc1ccc(/C=C2\C(=O)OCC2Cc2ccc3c(c2)OOC3)cc1OC.
What is the InChIKey of (3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one?
The InChIKey is BDINWTIXTPXNJJ-IUXPMGMMSA-N. The full InChI is InChI=1S/C21H20O6/c1-23-18-6-4-14(10-20(18)24-2)8-17-16(11-25-21(17)22)7-13-3-5-15-12-26-27-19(15)9-13/h3-6,8-10,16H,7,11-12H2,1-2H3/b17-8-.
What are the key properties of (3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one?
(3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one has a molecular weight of 368.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 87075410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).