(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol

C11H14O5 — CID 71408272

IUPAC(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
SMILESCOc1cc([C@@H](O)[C@H](C)O)cc2c1OCO2
InChIInChI=1S/C11H14O5/c1-6(12)10(13)7-3-8(14-2)11-9(4-7)15-5-16-11/h3-4,6,10,12-13H,5H2,1-2H3/t6-,10-/m0/s1
InChIKeySISNFIMJZCCPLD-WKEGUHRASA-N
MW226.23 g/mol
LogP0.84
Rot. Bonds3

About (1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol

(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol (PubChem CID 71408272) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol.

Molecular Properties

Compound Name(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
PubChem CID71408272
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
SMILESCOc1cc([C@@H](O)[C@H](C)O)cc2c1OCO2
InChIInChI=1S/C11H14O5/c1-6(12)10(13)7-3-8(14-2)11-9(4-7)15-5-16-11/h3-4,6,10,12-13H,5H2,1-2H3/t6-,10-/m0/s1
InChIKeySISNFIMJZCCPLD-WKEGUHRASA-N
XLogP0.84
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2,3-dihydroxy-3-(7-methoxy-1,3-benzodioxol-5-yl)propyl]acetamide
CID 170831324
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
CID 113480948
(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 171271899
(1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
CID 171266258
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
CID 171271916
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126
(3-fluoro-4-methylphenyl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol
CID 107128195
(4-bromo-1,3-thiazol-2-yl)-(7-methoxy-1,3-benzodioxol-5-yl)methanol
CID 114684484
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 171236136
[(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate
CID 42632566

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol?
The IUPAC name of (1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol (CID 71408272) is (1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol.
What is the SMILES notation for (1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol?
The canonical SMILES for (1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol is COc1cc([C@@H](O)[C@H](C)O)cc2c1OCO2.
What is the InChIKey of (1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol?
The InChIKey is SISNFIMJZCCPLD-WKEGUHRASA-N. The full InChI is InChI=1S/C11H14O5/c1-6(12)10(13)7-3-8(14-2)11-9(4-7)15-5-16-11/h3-4,6,10,12-13H,5H2,1-2H3/t6-,10-/m0/s1.
What are the key properties of (1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol?
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol has a molecular weight of 226.23 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol is sourced from PubChem (CID 71408272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).