2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid

C22H22O7 — CID 127034045

IUPAC2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid
SMILESO=C(O)CC1OC[C@@H](Cc2ccc3c(c2)OCO3)[C@@H]1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22O7/c23-22(24)9-19-16(6-14-2-4-18-21(8-14)29-12-27-18)15(10-25-19)5-13-1-3-17-20(7-13)28-11-26-17/h1-4,7-8,15-16,19H,5-6,9-12H2,(H,23,24)/t15-,16+,19?/m1/s1
InChIKeyGWEOOHCWMXDNLK-IEAUQHRDSA-N
MW398.41 g/mol
LogP3.04
Rot. Bonds6

About 2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid

2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid (PubChem CID 127034045) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid
PubChem CID127034045
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid
SMILESO=C(O)CC1OC[C@@H](Cc2ccc3c(c2)OCO3)[C@@H]1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H22O7/c23-22(24)9-19-16(6-14-2-4-18-21(8-14)29-12-27-18)15(10-25-19)5-13-1-3-17-20(7-13)28-11-26-17/h1-4,7-8,15-16,19H,5-6,9-12H2,(H,23,24)/t15-,16+,19?/m1/s1
InChIKeyGWEOOHCWMXDNLK-IEAUQHRDSA-N
XLogP3.04
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
CID 71402885
5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 59800034
3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride
CID 68870101
5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 162953579
3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol
CID 14137606
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
(2S,3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162990120
[(2R,3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-propan-2-yloxyoxolan-3-yl]methanol
CID 10957359
5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole
CID 142808443
4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid
CID 163161355
(3R,4R)-3-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(1,3-benzodioxol-5-ylmethyl)oxolan-2-one
CID 163061306
2-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]acetic acid
CID 82291803

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid (CID 127034045) is 2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid is O=C(O)CC1OC[C@@H](Cc2ccc3c(c2)OCO3)[C@@H]1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid?
The InChIKey is GWEOOHCWMXDNLK-IEAUQHRDSA-N. The full InChI is InChI=1S/C22H22O7/c23-22(24)9-19-16(6-14-2-4-18-21(8-14)29-12-27-18)15(10-25-19)5-13-1-3-17-20(7-13)28-11-26-17/h1-4,7-8,15-16,19H,5-6,9-12H2,(H,23,24)/t15-,16+,19?/m1/s1.
What are the key properties of 2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid?
2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid has a molecular weight of 398.41 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid is sourced from PubChem (CID 127034045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).