acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol

C22H24O8 — CID 71402885

IUPACacetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
SMILESCC(=O)O.OC1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O6.C2H4O2/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16;1-2(3)4/h1-4,7-8,14-15,20-21H,5-6,9-11H2;1H3,(H,3,4)
InChIKeyBMLVDHROVGJWAA-UHFFFAOYSA-N
MW416.43 g/mol
LogP2.60
Rot. Bonds4

About acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol

acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol (PubChem CID 71402885) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol.

Molecular Properties

Compound Nameacetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
PubChem CID71402885
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Nameacetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
SMILESCC(=O)O.OC1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20O6.C2H4O2/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16;1-2(3)4/h1-4,7-8,14-15,20-21H,5-6,9-11H2;1H3,(H,3,4)
InChIKeyBMLVDHROVGJWAA-UHFFFAOYSA-N
XLogP2.60
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride
CID 68870101
3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol
CID 14137606
(2S,3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162990120
2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid
CID 127034045
5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 59800034
5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 162953579
[(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
(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-(trimethylstannylmethyl)oxolan-2-one
CID 10927404
[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
CID 77050709
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
(2S,3R,4R)-3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
CID 162911530

Frequently Asked Questions

What is the IUPAC name of acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol?
The IUPAC name of acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol (CID 71402885) is acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol.
What is the SMILES notation for acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol?
The canonical SMILES for acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol is CC(=O)O.OC1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccc2c(c1)OCO2.
What is the InChIKey of acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol?
The InChIKey is BMLVDHROVGJWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6.C2H4O2/c21-20-15(6-13-2-4-17-19(8-13)26-11-24-17)14(9-22-20)5-12-1-3-16-18(7-12)25-10-23-16;1-2(3)4/h1-4,7-8,14-15,20-21H,5-6,9-11H2;1H3,(H,3,4).
What are the key properties of acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol?
acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol has a molecular weight of 416.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol is sourced from PubChem (CID 71402885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).