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

C14H22O4 — CID 14924824

IUPACmethyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(O[C@H]2CCCCC[C@@H]2O)CCC1
InChIInChI=1S/C14H22O4/c1-17-14(16)10-6-5-9-12(10)18-13-8-4-2-3-7-11(13)15/h11,13,15H,2-9H2,1H3/t11-,13-/m0/s1
InChIKeyXSHJUKGLWWAAER-AAEUAGOBSA-N
MW254.33 g/mol
LogP2.31
Rot. Bonds3

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

methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-1-carboxylate (PubChem CID 14924824) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-1-carboxylate
PubChem CID14924824
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(O[C@H]2CCCCC[C@@H]2O)CCC1
InChIInChI=1S/C14H22O4/c1-17-14(16)10-6-5-9-12(10)18-13-8-4-2-3-7-11(13)15/h11,13,15H,2-9H2,1H3/t11-,13-/m0/s1
InChIKeyXSHJUKGLWWAAER-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-1-carboxylate?
The IUPAC name of methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-1-carboxylate (CID 14924824) is methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-1-carboxylate is COC(=O)C1=C(O[C@H]2CCCCC[C@@H]2O)CCC1.
What is the InChIKey of methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-1-carboxylate?
The InChIKey is XSHJUKGLWWAAER-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H22O4/c1-17-14(16)10-6-5-9-12(10)18-13-8-4-2-3-7-11(13)15/h11,13,15H,2-9H2,1H3/t11-,13-/m0/s1.
What are the key properties of methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-1-carboxylate?
methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclopentene-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-hydroxycycloheptyl]oxycyclopentene-1-carboxylate is sourced from PubChem (CID 14924824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).