[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate

C24H26O9 — CID 14409642

IUPAC[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate
SMILESCOc1cc([C@@H](OC(C)=O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C24H26O9/c1-13(25)33-22(15-9-19(27-2)23(29-4)20(10-15)28-3)21-16(11-30-24(21)26)7-14-5-6-17-18(8-14)32-12-31-17/h5-6,8-10,16,21-22H,7,11-12H2,1-4H3/t16-,21-,22+/m0/s1
InChIKeyVIZUKHBSBBODOL-WQTXXOFMSA-N
MW458.46 g/mol
LogP3.08
Rot. Bonds8

About [(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate

[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate (PubChem CID 14409642) has the molecular formula C24H26O9 and a molecular weight of 458.46 g/mol. Its IUPAC name is [(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate.

Molecular Properties

Compound Name[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate
PubChem CID14409642
Molecular FormulaC24H26O9
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Name[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate
SMILESCOc1cc([C@@H](OC(C)=O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C24H26O9/c1-13(25)33-22(15-9-19(27-2)23(29-4)20(10-15)28-3)21-16(11-30-24(21)26)7-14-5-6-17-18(8-14)32-12-31-17/h5-6,8-10,16,21-22H,7,11-12H2,1-4H3/t16-,21-,22+/m0/s1
InChIKeyVIZUKHBSBBODOL-WQTXXOFMSA-N
XLogP3.08
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(R)-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 163012632
(3S,4R)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 163066875
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one
CID 53320609
4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10874437
(3R,4S)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 162900594
(3R,4S)-3-[(S)-hydroxy-(3,4,5-trimethoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)oxolan-2-one
CID 11015353
(2S,3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162990120
[1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate
CID 101272124
3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
CID 72957977
4-(1,3-benzodioxole-5-carbonyl)-3-[phenylsulfanyl-(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 171976017
[4-[[(3R,4R)-4-[(S)-acetyloxy-(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] acetate
CID 23259399
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one
CID 10927404

Frequently Asked Questions

What is the IUPAC name of [(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate?
The IUPAC name of [(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate (CID 14409642) is [(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate.
What is the SMILES notation for [(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate?
The canonical SMILES for [(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate is COc1cc([C@@H](OC(C)=O)[C@H]2C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of [(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate?
The InChIKey is VIZUKHBSBBODOL-WQTXXOFMSA-N. The full InChI is InChI=1S/C24H26O9/c1-13(25)33-22(15-9-19(27-2)23(29-4)20(10-15)28-3)21-16(11-30-24(21)26)7-14-5-6-17-18(8-14)32-12-31-17/h5-6,8-10,16,21-22H,7,11-12H2,1-4H3/t16-,21-,22+/m0/s1.
What are the key properties of [(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate?
[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate has a molecular weight of 458.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate is sourced from PubChem (CID 14409642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).