(4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one

C22H22O6 — CID 6984640

IUPAC(4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one
SMILESCOc1cc(C=C2C(=O)OCC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1
InChIInChI=1S/C22H22O6/c1-24-17-8-15(9-18(12-17)25-2)10-19-16(5-6-26-22(19)23)7-14-3-4-20-21(11-14)28-13-27-20/h3-4,8-12,16H,5-7,13H2,1-2H3/t16-/m1/s1
InChIKeyVXDAICSZAATIKD-MRXNPFEDSA-N
MW382.41 g/mol
LogP3.62
Rot. Bonds5

About (4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one

(4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one (PubChem CID 6984640) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one.

Molecular Properties

Compound Name(4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one
PubChem CID6984640
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name(4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one
SMILESCOc1cc(C=C2C(=O)OCC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1
InChIInChI=1S/C22H22O6/c1-24-17-8-15(9-18(12-17)25-2)10-19-16(5-6-26-22(19)23)7-14-3-4-20-21(11-14)28-13-27-20/h3-4,8-12,16H,5-7,13H2,1-2H3/t16-/m1/s1
InChIKeyVXDAICSZAATIKD-MRXNPFEDSA-N
XLogP3.62
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3E,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
CID 162909511
(3E,4S)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methylidene]oxolan-2-one
CID 10971712
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
5-[[4-(1,3-benzodioxol-5-ylmethyl)-6-(4-methoxyphenyl)-1,3,5-trioxan-2-yl]methyl]-1,3-benzodioxole
CID 20709986
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
CID 46830515
(3Z)-4-(3H-1,2-benzodioxol-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methylidene]oxolan-2-one
CID 87075410
3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione
CID 82159047
(E)-1-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)but-3-en-2-one
CID 59296766
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one
CID 53320609
5-[2-[3-[3-methoxy-5-[2-(4-methoxyphenyl)ethyl]phenoxy]phenyl]ethyl]-1,3-benzodioxole
CID 172871162
(4R)-6-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115656

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one?
The IUPAC name of (4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one (CID 6984640) is (4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one.
What is the SMILES notation for (4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one?
The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one is COc1cc(C=C2C(=O)OCC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1.
What is the InChIKey of (4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one?
The InChIKey is VXDAICSZAATIKD-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H22O6/c1-24-17-8-15(9-18(12-17)25-2)10-19-16(5-6-26-22(19)23)7-14-3-4-20-21(11-14)28-13-27-20/h3-4,8-12,16H,5-7,13H2,1-2H3/t16-/m1/s1.
What are the key properties of (4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one?
(4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one has a molecular weight of 382.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,5-dimethoxyphenyl)methylidene]oxan-2-one is sourced from PubChem (CID 6984640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).