[(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate

C26H28O8 — CID 101297597

IUPAC[(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@]1(Cc2ccc3c(c2)OCO3)C(=O)OC[C@@H]1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C26H28O8/c1-5-16(2)24(27)34-26(13-18-7-9-21-23(12-18)33-15-32-21)19(14-31-25(26)28)10-17-6-8-20(29-3)22(11-17)30-4/h5-9,11-12,19H,10,13-15H2,1-4H3/b16-5-/t19-,26-/m0/s1
InChIKeyNXAKWBMWSGBSNY-QHHBUYROSA-N
MW468.50 g/mol
LogP3.64
Rot. Bonds8

About [(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate

[(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate (PubChem CID 101297597) has the molecular formula C26H28O8 and a molecular weight of 468.50 g/mol. Its IUPAC name is [(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID101297597
Molecular FormulaC26H28O8
Molecular Weight468.50 g/mol
Exact Mass468.18
IUPAC Name[(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@]1(Cc2ccc3c(c2)OCO3)C(=O)OC[C@@H]1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C26H28O8/c1-5-16(2)24(27)34-26(13-18-7-9-21-23(12-18)33-15-32-21)19(14-31-25(26)28)10-17-6-8-20(29-3)22(11-17)30-4/h5-9,11-12,19H,10,13-15H2,1-4H3/b16-5-/t19-,26-/m0/s1
InChIKeyNXAKWBMWSGBSNY-QHHBUYROSA-N
XLogP3.64
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] 2-methylbut-2-enoate
CID 162906932
[(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate
CID 102023275
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 10916044
(3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 14630578
3-[(3,4-dihydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 78413096
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 30509695
3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol
CID 14137606
(3R,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 14159539
5-[(3,4-dimethoxyphenyl)methylsulfinylmethyl]-1,3-benzodioxole
CID 10711770
(3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 163066875
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 18111575
3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 121345196

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate (CID 101297597) is [(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@]1(Cc2ccc3c(c2)OCO3)C(=O)OC[C@@H]1Cc1ccc(OC)c(OC)c1.
What is the InChIKey of [(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is NXAKWBMWSGBSNY-QHHBUYROSA-N. The full InChI is InChI=1S/C26H28O8/c1-5-16(2)24(27)34-26(13-18-7-9-21-23(12-18)33-15-32-21)19(14-31-25(26)28)10-17-6-8-20(29-3)22(11-17)30-4/h5-9,11-12,19H,10,13-15H2,1-4H3/b16-5-/t19-,26-/m0/s1.
What are the key properties of [(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate?
[(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 468.50 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 101297597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).