5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole

C22H24O6 — CID 162953579

IUPAC5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole
SMILESCCO[C@H]1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24O6/c1-2-23-22-17(8-15-4-6-19-21(10-15)28-13-26-19)16(11-24-22)7-14-3-5-18-20(9-14)27-12-25-18/h3-6,9-10,16-17,22H,2,7-8,11-13H2,1H3/t16-,17+,22-/m0/s1
InChIKeyDPOGOONVHHNDDP-JKSBSHDWSA-N
MW384.43 g/mol
LogP3.55
Rot. Bonds6

About 5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole

5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole (PubChem CID 162953579) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is 5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole
PubChem CID162953579
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole
SMILESCCO[C@H]1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24O6/c1-2-23-22-17(8-15-4-6-19-21(10-15)28-13-26-19)16(11-24-22)7-14-3-5-18-20(9-14)27-12-25-18/h3-6,9-10,16-17,22H,2,7-8,11-13H2,1H3/t16-,17+,22-/m0/s1
InChIKeyDPOGOONVHHNDDP-JKSBSHDWSA-N
XLogP3.55
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole with MolForge

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Related Compounds

5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 59800034
[(2R,3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-propan-2-yloxyoxolan-3-yl]methanol
CID 10957359
5-[(5-ethoxyoxolan-3-yl)methyl]-1,3-benzodioxole
CID 11096999
3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride
CID 68870101
acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
CID 71402885
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-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole
CID 142808443
4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane
CID 141179361
cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine
CID 10633393
5-(2-ethoxyethyl)-1,3-benzodioxole
CID 122402641

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole?
The IUPAC name of 5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole (CID 162953579) is 5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole is CCO[C@H]1OC[C@H](Cc2ccc3c(c2)OCO3)[C@H]1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole?
The InChIKey is DPOGOONVHHNDDP-JKSBSHDWSA-N. The full InChI is InChI=1S/C22H24O6/c1-2-23-22-17(8-15-4-6-19-21(10-15)28-13-26-19)16(11-24-22)7-14-3-5-18-20(9-14)27-12-25-18/h3-6,9-10,16-17,22H,2,7-8,11-13H2,1H3/t16-,17+,22-/m0/s1.
What are the key properties of 5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole?
5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole has a molecular weight of 384.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole is sourced from PubChem (CID 162953579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).