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

C15H24O4 — CID 14924825

IUPACmethyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O[C@H]2CCCCC[C@@H]2O)CCCC1
InChIInChI=1S/C15H24O4/c1-18-15(17)11-7-5-6-9-13(11)19-14-10-4-2-3-8-12(14)16/h12,14,16H,2-10H2,1H3/t12-,14-/m0/s1
InChIKeyWYCWDKQLLIVKBE-JSGCOSHPSA-N
MW268.35 g/mol
LogP2.70
Rot. Bonds3

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

methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate (PubChem CID 14924825) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate
PubChem CID14924825
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namemethyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(O[C@H]2CCCCC[C@@H]2O)CCCC1
InChIInChI=1S/C15H24O4/c1-18-15(17)11-7-5-6-9-13(11)19-14-10-4-2-3-8-12(14)16/h12,14,16H,2-10H2,1H3/t12-,14-/m0/s1
InChIKeyWYCWDKQLLIVKBE-JSGCOSHPSA-N
XLogP2.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.70
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]oxycyclohexene-1-carboxylate?
The IUPAC name of methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate (CID 14924825) is methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate is COC(=O)C1=C(O[C@H]2CCCCC[C@@H]2O)CCCC1.
What is the InChIKey of methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate?
The InChIKey is WYCWDKQLLIVKBE-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H24O4/c1-18-15(17)11-7-5-6-9-13(11)19-14-10-4-2-3-8-12(14)16/h12,14,16H,2-10H2,1H3/t12-,14-/m0/s1.
What are the key properties of methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate?
methyl 2-[(1S,2S)-2-hydroxycycloheptyl]oxycyclohexene-1-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.70, 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]oxycyclohexene-1-carboxylate is sourced from PubChem (CID 14924825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).