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

C21H22O6 — CID 59800034

IUPAC5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole
SMILESCOC1OC[C@@H](Cc2ccc3c(c2)OCO3)[C@@H]1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22O6/c1-22-21-16(7-14-3-5-18-20(9-14)27-12-25-18)15(10-23-21)6-13-2-4-17-19(8-13)26-11-24-17/h2-5,8-9,15-16,21H,6-7,10-12H2,1H3/t15-,16+,21?/m1/s1
InChIKeyUUUXPUGZNDRYSV-ZQIYAJFXSA-N
MW370.40 g/mol
LogP3.16
Rot. Bonds5

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

5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole (PubChem CID 59800034) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is 5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole
PubChem CID59800034
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole
SMILESCOC1OC[C@@H](Cc2ccc3c(c2)OCO3)[C@@H]1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H22O6/c1-22-21-16(7-14-3-5-18-20(9-14)27-12-25-18)15(10-23-21)6-13-2-4-17-19(8-13)26-11-24-17/h2-5,8-9,15-16,21H,6-7,10-12H2,1H3/t15-,16+,21?/m1/s1
InChIKeyUUUXPUGZNDRYSV-ZQIYAJFXSA-N
XLogP3.16
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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
acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
CID 71402885
5-[[(3R,4R)-4-[[4-(methoxymethoxy)phenyl]methyl]-2-methyloxolan-3-yl]methyl]-1,3-benzodioxole
CID 142808443
3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol;N,N-dimethylethanamine;hydrochloride
CID 68870101
2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid
CID 127034045
5-[(5-ethoxyoxolan-3-yl)methyl]-1,3-benzodioxole
CID 11096999
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
4-[(2-methoxyoxetan-3-yl)methyl]phenol
CID 174284094

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole?
The IUPAC name of 5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole (CID 59800034) is 5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole.
What is the SMILES notation for 5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole?
The canonical SMILES for 5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole is COC1OC[C@@H](Cc2ccc3c(c2)OCO3)[C@@H]1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole?
The InChIKey is UUUXPUGZNDRYSV-ZQIYAJFXSA-N. The full InChI is InChI=1S/C21H22O6/c1-22-21-16(7-14-3-5-18-20(9-14)27-12-25-18)15(10-23-21)6-13-2-4-17-19(8-13)26-11-24-17/h2-5,8-9,15-16,21H,6-7,10-12H2,1H3/t15-,16+,21?/m1/s1.
What are the key properties of 5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole?
5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole has a molecular weight of 370.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole is sourced from PubChem (CID 59800034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).