[(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate

C17H21NO7 — CID 70883333

IUPAC[(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](O)[C@@H](O)C[C@H]1c1cc2c(cc1C(N)=O)OCO2
InChIInChI=1S/C17H21NO7/c1-8(19)23-6-9-2-13(20)14(21)3-10(9)11-4-15-16(25-7-24-15)5-12(11)17(18)22/h4-5,9-10,13-14,20-21H,2-3,6-7H2,1H3,(H2,18,22)/t9-,10-,13-,14+/m1/s1
InChIKeyJQUDMCBMHUMFOH-MHWZDGSBSA-N
MW351.36 g/mol
LogP0.29
Rot. Bonds4

About [(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate

[(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate (PubChem CID 70883333) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is [(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate
PubChem CID70883333
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name[(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate
SMILESCC(=O)OC[C@H]1C[C@@H](O)[C@@H](O)C[C@H]1c1cc2c(cc1C(N)=O)OCO2
InChIInChI=1S/C17H21NO7/c1-8(19)23-6-9-2-13(20)14(21)3-10(9)11-4-15-16(25-7-24-15)5-12(11)17(18)22/h4-5,9-10,13-14,20-21H,2-3,6-7H2,1H3,(H2,18,22)/t9-,10-,13-,14+/m1/s1
InChIKeyJQUDMCBMHUMFOH-MHWZDGSBSA-N
XLogP0.29
TPSA128.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate with MolForge

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Related Compounds

6-(2,4,5-trihydroxycyclohexyl)-1,3-benzodioxole-5-carboxamide
CID 91117664
[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate
CID 11823828
(2,3,4-trihydroxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl)methyl acetate
CID 75152173
[(1R,2S)-2-hydroxycyclopentyl]methyl acetate
CID 10986511
6-[(5S)-4,5-dihydroxy-2-(2-methylpropylamino)cyclohexyl]-4-hydroxy-1,3-benzodioxole-5-carboxamide
CID 143932851
(6,7-dibromo-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 144516200
[(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
CID 10369284
[(2S,3S,4aS,11bR)-3-acetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
CID 102015672
[(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
CID 101246080
[5-[3-(hexylamino)propanoylamino]-8-(4-hydroxy-3,5-dimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-6-yl]methyl acetate
CID 91496923
[(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 67885029
6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid
CID 163016971

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate?
The IUPAC name of [(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate (CID 70883333) is [(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate.
What is the SMILES notation for [(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate?
The canonical SMILES for [(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate is CC(=O)OC[C@H]1C[C@@H](O)[C@@H](O)C[C@H]1c1cc2c(cc1C(N)=O)OCO2.
What is the InChIKey of [(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate?
The InChIKey is JQUDMCBMHUMFOH-MHWZDGSBSA-N. The full InChI is InChI=1S/C17H21NO7/c1-8(19)23-6-9-2-13(20)14(21)3-10(9)11-4-15-16(25-7-24-15)5-12(11)17(18)22/h4-5,9-10,13-14,20-21H,2-3,6-7H2,1H3,(H2,18,22)/t9-,10-,13-,14+/m1/s1.
What are the key properties of [(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate?
[(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate has a molecular weight of 351.36 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R)-2-(6-carbamoyl-1,3-benzodioxol-5-yl)-4,5-dihydroxycyclohexyl]methyl acetate is sourced from PubChem (CID 70883333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).