[(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate

C24H28O8 — CID 102023275

IUPAC[(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@]2(Cc2ccc(OC)c(OC)c2)OC(C)=O)cc1OC
InChIInChI=1S/C24H28O8/c1-15(25)32-24(13-17-7-9-20(28-3)22(12-17)30-5)18(14-31-23(24)26)10-16-6-8-19(27-2)21(11-16)29-4/h6-9,11-12,18H,10,13-14H2,1-5H3/t18-,24-/m0/s1
InChIKeyNPBCPNXLLFVLDR-UUOWRZLLSA-N
MW444.48 g/mol
LogP2.98
Rot. Bonds9

About [(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate

[(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate (PubChem CID 102023275) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is [(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate
PubChem CID102023275
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Name[(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate
SMILESCOc1ccc(C[C@H]2COC(=O)[C@@]2(Cc2ccc(OC)c(OC)c2)OC(C)=O)cc1OC
InChIInChI=1S/C24H28O8/c1-15(25)32-24(13-17-7-9-20(28-3)22(12-17)30-5)18(14-31-23(24)26)10-16-6-8-19(27-2)21(11-16)29-4/h6-9,11-12,18H,10,13-14H2,1-5H3/t18-,24-/m0/s1
InChIKeyNPBCPNXLLFVLDR-UUOWRZLLSA-N
XLogP2.98
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate
CID 101297597
[(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] 2-methylbut-2-enoate
CID 162906932
(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
(3R,4S)-3-hydroxy-3,4-bis[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 14159539
3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[(3-methoxy-4-nitrosophenyl)methyl]oxolan-2-one
CID 142844671
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-hydroxy-3-[[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 162866315
3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-[[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl]oxolan-2-one
CID 75115391
2-[(3,4-dimethoxyphenyl)methyl]-1,3-dioxolane
CID 24727770
4-[(3,4-dimethoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 114487056
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 71512507

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate?
The IUPAC name of [(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate (CID 102023275) is [(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate.
What is the SMILES notation for [(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate?
The canonical SMILES for [(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate is COc1ccc(C[C@H]2COC(=O)[C@@]2(Cc2ccc(OC)c(OC)c2)OC(C)=O)cc1OC.
What is the InChIKey of [(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate?
The InChIKey is NPBCPNXLLFVLDR-UUOWRZLLSA-N. The full InChI is InChI=1S/C24H28O8/c1-15(25)32-24(13-17-7-9-20(28-3)22(12-17)30-5)18(14-31-23(24)26)10-16-6-8-19(27-2)21(11-16)29-4/h6-9,11-12,18H,10,13-14H2,1-5H3/t18-,24-/m0/s1.
What are the key properties of [(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate?
[(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate has a molecular weight of 444.48 g/mol, XLogP of 2.98, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3,4-bis[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] acetate is sourced from PubChem (CID 102023275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).