(3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one

C21H20O6 — CID 163061306

IUPAC(3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
SMILESO=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20O6/c22-21-16(4-1-13-2-5-17-19(8-13)26-11-24-17)15(10-23-21)7-14-3-6-18-20(9-14)27-12-25-18/h2-3,5-6,8-9,15-16H,1,4,7,10-12H2/t15-,16+/m0/s1
InChIKeyHGUFUYCGEMFOAS-JKSUJKDBSA-N
MW368.39 g/mol
LogP3.11
Rot. Bonds5

About (3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one

(3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one (PubChem CID 163061306) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is (3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
PubChem CID163061306
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name(3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
SMILESO=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1CCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H20O6/c22-21-16(4-1-13-2-5-17-19(8-13)26-11-24-17)15(10-23-21)7-14-3-6-18-20(9-14)27-12-25-18/h2-3,5-6,8-9,15-16H,1,4,7,10-12H2/t15-,16+/m0/s1
InChIKeyHGUFUYCGEMFOAS-JKSUJKDBSA-N
XLogP3.11
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one
CID 10927404
(3R,4R)-4-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-3-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
CID 15168376
4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 10874437
(3S,4S)-4-[2-(3-hydroxyphenyl)ethyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 166826069
4-(1,3-benzodioxol-5-ylmethyl)-3-[[3,4-bis(phenylmethoxy)-5-(trideuteriomethoxy)phenyl]methyl]oxolan-2-one
CID 10896967
cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine
CID 10633393
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[hydroxy-(3-methoxyphenyl)methyl]oxolan-2-one
CID 53320609
5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3741392
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]oxolan-2-one
CID 72957977
[(S)-[(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-oxooxolan-3-yl]-(3,4,5-trimethoxyphenyl)methyl] acetate
CID 14409642

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one?
The IUPAC name of (3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one (CID 163061306) is (3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one.
What is the SMILES notation for (3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one?
The canonical SMILES for (3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one is O=C1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1CCc1ccc2c(c1)OCO2.
What is the InChIKey of (3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one?
The InChIKey is HGUFUYCGEMFOAS-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H20O6/c22-21-16(4-1-13-2-5-17-19(8-13)26-11-24-17)15(10-23-21)7-14-3-6-18-20(9-14)27-12-25-18/h2-3,5-6,8-9,15-16H,1,4,7,10-12H2/t15-,16+/m0/s1.
What are the key properties of (3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one?
(3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one has a molecular weight of 368.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one is sourced from PubChem (CID 163061306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).