(1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid

C16H24O6 — CID 58249783

IUPAC(1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid
SMILESC[C@]1(O)[C@@H](CCO)C(=O)C[C@]1(C(=O)O)[C@H](O)[C@@H]1C=CCCC1
InChIInChI=1S/C16H24O6/c1-15(22)11(7-8-17)12(18)9-16(15,14(20)21)13(19)10-5-3-2-4-6-10/h3,5,10-11,13,17,19,22H,2,4,6-9H2,1H3,(H,20,21)/t10-,11+,13-,15+,16-/m1/s1
InChIKeyKQVBSTDOXOADQB-AYULTIFVSA-N
MW312.36 g/mol
LogP0.50
Rot. Bonds5

About (1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid

(1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid (PubChem CID 58249783) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is (1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid
PubChem CID58249783
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid
SMILESC[C@]1(O)[C@@H](CCO)C(=O)C[C@]1(C(=O)O)[C@H](O)[C@@H]1C=CCCC1
InChIInChI=1S/C16H24O6/c1-15(22)11(7-8-17)12(18)9-16(15,14(20)21)13(19)10-5-3-2-4-6-10/h3,5,10-11,13,17,19,22H,2,4,6-9H2,1H3,(H,20,21)/t10-,11+,13-,15+,16-/m1/s1
InChIKeyKQVBSTDOXOADQB-AYULTIFVSA-N
XLogP0.50
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,4R,5S)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione
CID 58249784
1-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-hydroxyethyl)-5-methyl-7-methylidene-6-oxabicyclo[3.2.0]heptan-3-one
CID 123465915
(1S,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;(1S,4R,5S)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-(2-hydroxyethyl)-5-methyl-6-oxabicyclo[3.2.0]heptane-3,7-dione;methyl (2R,3S,4R)-2-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate;methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1,3-dimethyl-5-oxopyrrolidine-2-carboxylate
CID 158915599
(2R,3S)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 11962082
(3S,6R,7S,7aR)-3-butyl-7a-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-7-hydroxy-6-(2-hydroxyethyl)-7-methyl-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 70658476
(3R,4S,5R)-5-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-ethyl-4-hydroxy-4-methyl-3-propylpyrrolidin-2-one
CID 58995132
(2R,3S,4R)-4-(2-bromoethyl)-2-[[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde
CID 143425391
(3R,4S,5R)-5-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-(2-cyclohexylacetyl)-3-hexyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 58729189
S-cyclohexyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-hexyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbothioate
CID 58112212
(3R,4S,5S)-5-[(1R)-1-[(1S)-cyclohex-2-en-1-yl]ethyl]-4-hydroxy-5-(hydroxymethyl)-4-methyl-3-propylpyrrolidin-2-one
CID 59560659
(3S,4R,5S)-3-(2-chloroethyl)-5-[[(1R)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-methoxy-4,5-dimethylpyrrolidin-2-one
CID 163557698
(1R,4R,5S)-1-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-5-methyl-4-[2-(methylideneamino)ethyl]-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
CID 146692266

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid (CID 58249783) is (1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid is C[C@]1(O)[C@@H](CCO)C(=O)C[C@]1(C(=O)O)[C@H](O)[C@@H]1C=CCCC1.
What is the InChIKey of (1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid?
The InChIKey is KQVBSTDOXOADQB-AYULTIFVSA-N. The full InChI is InChI=1S/C16H24O6/c1-15(22)11(7-8-17)12(18)9-16(15,14(20)21)13(19)10-5-3-2-4-6-10/h3,5,10-11,13,17,19,22H,2,4,6-9H2,1H3,(H,20,21)/t10-,11+,13-,15+,16-/m1/s1.
What are the key properties of (1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid?
(1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid has a molecular weight of 312.36 g/mol, XLogP of 0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-1-[(R)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-2-hydroxy-3-(2-hydroxyethyl)-2-methyl-4-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 58249783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).