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

C14H22O4 — CID 14915699

IUPACmethyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O[C@H]2CCCC[C@@H]2O)CCCC1
InChIInChI=1S/C14H22O4/c1-17-14(16)10-6-2-4-8-12(10)18-13-9-5-3-7-11(13)15/h11,13,15H,2-9H2,1H3/t11-,13-/m0/s1
InChIKeyRIULDQCKDYNQKN-AAEUAGOBSA-N
MW254.33 g/mol
LogP2.31
Rot. Bonds3

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

methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate (PubChem CID 14915699) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate
PubChem CID14915699
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O[C@H]2CCCC[C@@H]2O)CCCC1
InChIInChI=1S/C14H22O4/c1-17-14(16)10-6-2-4-8-12(10)18-13-9-5-3-7-11(13)15/h11,13,15H,2-9H2,1H3/t11-,13-/m0/s1
InChIKeyRIULDQCKDYNQKN-AAEUAGOBSA-N
XLogP2.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Hexitronic acid
CID 170988633
Ethyl 3,4-dihydro-2-(1-hydroxypropyl)-6-methyl-2H-pyran-5-carboxylate
CID 536130
methyl 2-[(1S,2S)-2-trimethylsilyloxycyclohexyl]oxycyclohexene-1-carboxylate
CID 14924821
methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-1-carboxylate
CID 14924824
methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate
CID 14924825
methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclopentene-1-carboxylate
CID 134932834
(2R)-4-decyl-3-hydroxy-2-methyl-2H-furan-5-one
CID 162963969
Methyl 2-hydroxy-3-prop-2-ynoxycyclohexene-1-carboxylate
CID 121224313
methyl 5-(3-hydroxy-5-oxo-2H-furan-4-yl)pentanoate
CID 54710027
methyl 5-[3-hydroxy-2-(2-methylperoxyethyl)-5-oxo-2H-furan-4-yl]pentanoate
CID 54710030
3-hydroxy-2-(hydroxymethyl)-4-pentyl-2H-furan-5-one
CID 67650158
4-hexadecyl-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
CID 86164679

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate?
The IUPAC name of methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate (CID 14915699) is methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate is COC(=O)C1=C(O[C@H]2CCCC[C@@H]2O)CCCC1.
What is the InChIKey of methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate?
The InChIKey is RIULDQCKDYNQKN-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H22O4/c1-17-14(16)10-6-2-4-8-12(10)18-13-9-5-3-7-11(13)15/h11,13,15H,2-9H2,1H3/t11-,13-/m0/s1.
What are the key properties of methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate?
methyl 2-[(1S,2S)-2-hydroxycyclohexyl]oxycyclohexene-1-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 2.31, 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]oxycyclohexene-1-carboxylate is sourced from PubChem (CID 14915699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).