[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate

C20H23NO7 — CID 23892351

IUPAC[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)CCO)cc1O
InChIInChI=1S/C20H23NO7/c1-12(7-8-22)19(13-3-5-16(25-2)15(23)9-13)28-20(24)21-14-4-6-17-18(10-14)27-11-26-17/h3-6,9-10,12,19,22-23H,7-8,11H2,1-2H3,(H,21,24)/t12-,19+/m1/s1
InChIKeyIGFTUFWPLGKVLJ-BLVKFPJESA-N
MW389.40 g/mol
LogP3.44
Rot. Bonds7

About [(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate

[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 23892351) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is [(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

Compound Name[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate
PubChem CID23892351
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate
SMILESCOc1ccc([C@@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)CCO)cc1O
InChIInChI=1S/C20H23NO7/c1-12(7-8-22)19(13-3-5-16(25-2)15(23)9-13)28-20(24)21-14-4-6-17-18(10-14)27-11-26-17/h3-6,9-10,12,19,22-23H,7-8,11H2,1-2H3,(H,21,24)/t12-,19+/m1/s1
InChIKeyIGFTUFWPLGKVLJ-BLVKFPJESA-N
XLogP3.44
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(E,1S,2S)-7-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920416
[(1R,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(4-methylsulfanylphenyl)carbamate
CID 23863412
(E,4S,5S)-5-(1,3-benzodioxol-5-ylcarbamoyloxy)-5-(3-hydroxy-4-methoxyphenyl)-4-methoxypent-2-enoic acid
CID 23807657
[(E,1R,2R)-2-ethoxy-5-(hydroxyamino)-1-(3-hydroxy-4-methoxyphenyl)-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23807625
[(3R,4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(3-hydroxy-4-methoxyphenyl)-3-phenoxybutyl] 2-sulfanylacetate
CID 23920427
[(1S,2S)-1-(3-fluoro-4-hydroxyphenyl)-4-hydroxy-2-methylbutyl] N-(4-methoxyphenyl)carbamate
CID 23891232
(E,6R,7R)-7-[(4-bromophenyl)carbamoyloxy]-7-(3-hydroxy-4-methoxyphenyl)-6-methylhept-2-enoic acid
CID 23920449
[(3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-(phenylcarbamoyloxy)butyl] 2-sulfanylacetate
CID 23807601
[(3S,4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-[(4-methylsulfanylphenyl)carbamoyloxy]butyl] 2-sulfanylacetate
CID 23778609
[(E,1S,2S)-7-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892887
2-[1,3-benzodioxol-5-yl-(3-hydroxy-4-methoxyphenyl)methyl]-4-hydroxy-3-(hydroxymethyl)butanoic acid
CID 78118741
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 26865685

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate?
The IUPAC name of [(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate (CID 23892351) is [(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate.
What is the SMILES notation for [(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate?
The canonical SMILES for [(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate is COc1ccc([C@@H](OC(=O)Nc2ccc3c(c2)OCO3)[C@H](C)CCO)cc1O.
What is the InChIKey of [(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate?
The InChIKey is IGFTUFWPLGKVLJ-BLVKFPJESA-N. The full InChI is InChI=1S/C20H23NO7/c1-12(7-8-22)19(13-3-5-16(25-2)15(23)9-13)28-20(24)21-14-4-6-17-18(10-14)27-11-26-17/h3-6,9-10,12,19,22-23H,7-8,11H2,1-2H3,(H,21,24)/t12-,19+/m1/s1.
What are the key properties of [(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate?
[(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 389.40 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-4-hydroxy-1-(3-hydroxy-4-methoxyphenyl)-2-methylbutyl] N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 23892351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).