(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol

C22H24O6 — CID 163416461

IUPAC(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol
SMILESC[C@]1(Cc2ccc3c(c2)OCO3)COC(O)[C@]1(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24O6/c1-21(9-14-3-5-16-18(7-14)27-12-25-16)11-24-20(23)22(21,2)10-15-4-6-17-19(8-15)28-13-26-17/h3-8,20,23H,9-13H2,1-2H3/t20?,21-,22-/m0/s1
InChIKeyAEVGNQKOBCTDBT-QIFDKBNDSA-N
MW384.43 g/mol
LogP3.29
Rot. Bonds4

About (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol

(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol (PubChem CID 163416461) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol.

Molecular Properties

Compound Name(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol
PubChem CID163416461
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol
SMILESC[C@]1(Cc2ccc3c(c2)OCO3)COC(O)[C@]1(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H24O6/c1-21(9-14-3-5-16-18(7-14)27-12-25-16)11-24-20(23)22(21,2)10-15-4-6-17-19(8-15)28-13-26-17/h3-8,20,23H,9-13H2,1-2H3/t20?,21-,22-/m0/s1
InChIKeyAEVGNQKOBCTDBT-QIFDKBNDSA-N
XLogP3.29
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-amino-2-(1,3-benzodioxol-5-yl)ethylidene]azanium
CID 6346816
1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72879323
5-(1,3-benzodioxol-5-ylmethyl)-5-methylpyrrolidin-2-one
CID 104687362
1-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopentan-1-amine
CID 82129060
N'-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylpropanimidamide
CID 55160343
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
5-[[2-[[2-(1,3-benzodioxol-5-ylmethyl)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]-1,3-benzodioxole
CID 141094053
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-3-(methoxymethyl)-2-oxa-8-azaspiro[4.5]decane
CID 97417981
1,3-benzodioxol-5-ylmethyl(dimethyl)-λ3-iodane
CID 163882429
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol?
The IUPAC name of (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol (CID 163416461) is (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol.
What is the SMILES notation for (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol?
The canonical SMILES for (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol is C[C@]1(Cc2ccc3c(c2)OCO3)COC(O)[C@]1(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol?
The InChIKey is AEVGNQKOBCTDBT-QIFDKBNDSA-N. The full InChI is InChI=1S/C22H24O6/c1-21(9-14-3-5-16-18(7-14)27-12-25-16)11-24-20(23)22(21,2)10-15-4-6-17-19(8-15)28-13-26-17/h3-8,20,23H,9-13H2,1-2H3/t20?,21-,22-/m0/s1.
What are the key properties of (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol?
(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol has a molecular weight of 384.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol is sourced from PubChem (CID 163416461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).