[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate

C25H30O5 — CID 118609980

IUPAC[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@H]1[C@@H](Cc2ccc(OC)c(OC)c2)CO[C@@H]1c1ccccc1
InChIInChI=1S/C25H30O5/c1-5-17(2)25(26)30-16-21-20(15-29-24(21)19-9-7-6-8-10-19)13-18-11-12-22(27-3)23(14-18)28-4/h5-12,14,20-21,24H,13,15-16H2,1-4H3/b17-5-/t20-,21-,24+/m0/s1
InChIKeyCVPMLJFYBLIVFL-GFYIZXBQSA-N
MW410.51 g/mol
LogP4.76
Rot. Bonds8

About [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate

[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate (PubChem CID 118609980) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate
PubChem CID118609980
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)OC[C@H]1[C@@H](Cc2ccc(OC)c(OC)c2)CO[C@@H]1c1ccccc1
InChIInChI=1S/C25H30O5/c1-5-17(2)25(26)30-16-21-20(15-29-24(21)19-9-7-6-8-10-19)13-18-11-12-22(27-3)23(14-18)28-4/h5-12,14,20-21,24H,13,15-16H2,1-4H3/b17-5-/t20-,21-,24+/m0/s1
InChIKeyCVPMLJFYBLIVFL-GFYIZXBQSA-N
XLogP4.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate
CID 129185466
[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate
CID 158454220
1-[[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-fluorophenyl)oxolan-3-yl]methyl]cyclopentane-1-carboxylic acid
CID 170304943
(Z)-2-methyl-N-[[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]but-2-enamide
CID 170243761
[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11497321
[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
CID 77050709
(E)-5-[2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]pent-2-en-1-ol
CID 118610081
[(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate
CID 170341603
[(2R,3R,4R)-2-(4,5-dimethoxycyclohexa-2,4-dien-1-yl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 3-methylbut-2-enoate
CID 129208769
[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate
CID 102280073
(Z)-N-[[(2S,3R,4R)-4-[(4-iodophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methylbut-2-enamide
CID 170243733
[(2S,3R,4R)-4-[(4-phenylphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methanol
CID 118606462

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate?
The IUPAC name of [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate (CID 118609980) is [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)OC[C@H]1[C@@H](Cc2ccc(OC)c(OC)c2)CO[C@@H]1c1ccccc1.
What is the InChIKey of [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate?
The InChIKey is CVPMLJFYBLIVFL-GFYIZXBQSA-N. The full InChI is InChI=1S/C25H30O5/c1-5-17(2)25(26)30-16-21-20(15-29-24(21)19-9-7-6-8-10-19)13-18-11-12-22(27-3)23(14-18)28-4/h5-12,14,20-21,24H,13,15-16H2,1-4H3/b17-5-/t20-,21-,24+/m0/s1.
What are the key properties of [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate?
[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate has a molecular weight of 410.51 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-phenyloxolan-3-yl]methyl (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 118609980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).