methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate

C16H26O4 — CID 163038099

IUPACmethyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O)C=C[C@H]([C@@H](C)CC(=O)CC(C)C)CC1
InChIInChI=1S/C16H26O4/c1-11(2)9-14(17)10-12(3)13-5-7-16(19,8-6-13)15(18)20-4/h5,7,11-13,19H,6,8-10H2,1-4H3/t12-,13-,16-/m0/s1
InChIKeyZPNVTCIACICSQA-XEZPLFJOSA-N
MW282.38 g/mol
LogP2.50
Rot. Bonds6

About methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate

methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate (PubChem CID 163038099) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate
PubChem CID163038099
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namemethyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate
SMILESCOC(=O)[C@]1(O)C=C[C@H]([C@@H](C)CC(=O)CC(C)C)CC1
InChIInChI=1S/C16H26O4/c1-11(2)9-14(17)10-12(3)13-5-7-16(19,8-6-13)15(18)20-4/h5,7,11-13,19H,6,8-10H2,1-4H3/t12-,13-,16-/m0/s1
InChIKeyZPNVTCIACICSQA-XEZPLFJOSA-N
XLogP2.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate?
The IUPAC name of methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate (CID 163038099) is methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate is COC(=O)[C@]1(O)C=C[C@H]([C@@H](C)CC(=O)CC(C)C)CC1.
What is the InChIKey of methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate?
The InChIKey is ZPNVTCIACICSQA-XEZPLFJOSA-N. The full InChI is InChI=1S/C16H26O4/c1-11(2)9-14(17)10-12(3)13-5-7-16(19,8-6-13)15(18)20-4/h5,7,11-13,19H,6,8-10H2,1-4H3/t12-,13-,16-/m0/s1.
What are the key properties of methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate?
methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-1-hydroxy-4-[(2S)-6-methyl-4-oxoheptan-2-yl]cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 163038099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).