(3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one

C22H22O7 — CID 162909511

IUPAC(3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
SMILESCOc1cc(/C=C2/C(=O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C22H22O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,7-10,15H,6,11-12H2,1-3H3/b16-7+/t15-/m1/s1
InChIKeyCJLVKDPRUXBTJQ-XDMSJONFSA-N
MW398.41 g/mol
LogP3.24
Rot. Bonds6

About (3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one

(3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one (PubChem CID 162909511) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is (3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one.

Molecular Properties

Compound Name(3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
PubChem CID162909511
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name(3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
SMILESCOc1cc(/C=C2/C(=O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C22H22O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,7-10,15H,6,11-12H2,1-3H3/b16-7+/t15-/m1/s1
InChIKeyCJLVKDPRUXBTJQ-XDMSJONFSA-N
XLogP3.24
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.24
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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Related Compounds

(3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
CID 10971712
(3Z)-4-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
CID 139607773
(4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one
CID 6984640
(3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one
CID 87075410
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10874437
(3E,4S)-3-[[2-bromo-4,5-dimethoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 139675997
(2S,3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162990120
[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate
CID 14409642
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 3127479
(5R)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(1,3-benzodioxol-5-ylmethyl)-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
CID 98085442
3-(3,4,5-trimethoxyphenyl)propyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 172914213

Frequently Asked Questions

What is the IUPAC name of (3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one?
The IUPAC name of (3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one (CID 162909511) is (3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one.
What is the SMILES notation for (3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one?
The canonical SMILES for (3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one is COc1cc(/C=C2/C(=O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of (3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one?
The InChIKey is CJLVKDPRUXBTJQ-XDMSJONFSA-N. The full InChI is InChI=1S/C22H22O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,7-10,15H,6,11-12H2,1-3H3/b16-7+/t15-/m1/s1.
What are the key properties of (3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one?
(3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one has a molecular weight of 398.41 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one is sourced from PubChem (CID 162909511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).