methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate

C13H20O4 — CID 134932834

IUPACmethyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(O[C@H]2CCCC[C@@H]2O)CCC1
InChIInChI=1S/C13H20O4/c1-16-13(15)9-5-4-8-11(9)17-12-7-3-2-6-10(12)14/h10,12,14H,2-8H2,1H3/t10-,12-/m0/s1
InChIKeyFVKZLCKCNXCKNC-JQWIXIFHSA-N
MW240.30 g/mol
LogP1.92
Rot. Bonds3

About methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate

methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate (PubChem CID 134932834) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate
PubChem CID134932834
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(O[C@H]2CCCC[C@@H]2O)CCC1
InChIInChI=1S/C13H20O4/c1-16-13(15)9-5-4-8-11(9)17-12-7-3-2-6-10(12)14/h10,12,14H,2-8H2,1H3/t10-,12-/m0/s1
InChIKeyFVKZLCKCNXCKNC-JQWIXIFHSA-N
XLogP1.92
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2(5H)Furanone, 3-butyl-4-hydroxy-
CID 54676120
Caproyl ascorbate
CID 68444296
methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate
CID 14915699
methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-1-carboxylate
CID 14924824
methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate
CID 14924825
(2R)-3-hydroxy-4-(4-hydroxybutanoyl)-2-methyl-2H-furan-5-one
CID 134860889
methyl (Z)-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-2-enoate
CID 134996475
(s)-3-Hydroxy-5-methyl-4-propyl-2h-pyran-2,6(3h)-dione
CID 162625158
(2R)-4-decyl-3-hydroxy-2-methyl-2H-furan-5-one
CID 162963969
Hexitronic acid
CID 170988633
(2S)-4-butyl-3-hydroxy-2-methyl-2H-furan-5-one
CID 54698163
3-hydroxy-2-(hydroxymethyl)-4-pentyl-2H-furan-5-one
CID 67650158

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate?
The IUPAC name of methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate (CID 134932834) is methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate is COC(=O)C1=C(O[C@H]2CCCC[C@@H]2O)CCC1.
What is the InChIKey of methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate?
The InChIKey is FVKZLCKCNXCKNC-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H20O4/c1-16-13(15)9-5-4-8-11(9)17-12-7-3-2-6-10(12)14/h10,12,14H,2-8H2,1H3/t10-,12-/m0/s1.
What are the key properties of methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate?
methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate is sourced from PubChem (CID 134932834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).