1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone

C11H20O5 — CID 159558719

IUPAC1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone
SMILESCC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(C)C)C1
InChIInChI=1S/C11H20O5/c1-6(2)16-9-5-11(15,7(3)12)4-8(13)10(9)14/h6,8-10,13-15H,4-5H2,1-3H3/t8-,9-,10+,11-/m1/s1
InChIKeyMNOFKGBBBRGZNG-CHWFTXMASA-N
MW232.28 g/mol
LogP-0.38
Rot. Bonds3

About 1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone

1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone (PubChem CID 159558719) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone.

Molecular Properties

Compound Name1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone
PubChem CID159558719
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone
SMILESCC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(C)C)C1
InChIInChI=1S/C11H20O5/c1-6(2)16-9-5-11(15,7(3)12)4-8(13)10(9)14/h6,8-10,13-15H,4-5H2,1-3H3/t8-,9-,10+,11-/m1/s1
InChIKeyMNOFKGBBBRGZNG-CHWFTXMASA-N
XLogP-0.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone with MolForge

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Related Compounds

[(1R,2R,3R,5R)-5-acetyl-2,3,5-trihydroxycyclohexyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162808063
trisodium;(1R,3R,4S,5R)-1,3,4-trihydroxy-5-phosphonatooxycyclohexane-1-carboxylate
CID 11256227
(1S,3R,4R,5R)-1,3,4-trihydroxy-5-[(E)-1-hydroxy-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]cyclohexane-1-carboxylic acid
CID 155111984
cis-(3S,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
CID 1268037
methyl 1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate
CID 23573298
3-hydroxy-4-propan-2-yloxycyclopentane-1-carboxamide
CID 175988294
[(1R,2R,3R,5S)-5-(benzylcarbamoyl)-2,3,5-trihydroxycyclohexyl] acetate
CID 10990925
sodium 1,3,4,5-tetrahydroxycyclohexane-1-carboxylate
CID 24837051
1-methyl-2-propan-2-yloxycyclopropane
CID 56606917
4-acetyl-4-hydroxycyclohexane-1-carboxylic acid
CID 118221277
(2,3,4-trihydroxycyclopentyl) acetate
CID 14105902
(3R,4R)-4-propan-2-yloxypyrrolidin-3-ol
CID 67293919

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone?
The IUPAC name of 1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone (CID 159558719) is 1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone.
What is the SMILES notation for 1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone?
The canonical SMILES for 1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone is CC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(C)C)C1.
What is the InChIKey of 1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone?
The InChIKey is MNOFKGBBBRGZNG-CHWFTXMASA-N. The full InChI is InChI=1S/C11H20O5/c1-6(2)16-9-5-11(15,7(3)12)4-8(13)10(9)14/h6,8-10,13-15H,4-5H2,1-3H3/t8-,9-,10+,11-/m1/s1.
What are the key properties of 1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone?
1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone has a molecular weight of 232.28 g/mol, XLogP of -0.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3R,4S,5R)-1,3,4-trihydroxy-5-propan-2-yloxycyclohexyl]ethanone is sourced from PubChem (CID 159558719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).