methyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate

C16H22O4 — CID 135055378

IUPACmethyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C2=C(CCCO2)[C@@H]1C1CCCCC1
InChIInChI=1S/C16H22O4/c1-19-16(18)13-12(10-6-3-2-4-7-10)11-8-5-9-20-15(11)14(13)17/h10,12-13H,2-9H2,1H3/t12-,13+/m0/s1
InChIKeyAQPIAZGKFJQYHU-QWHCGFSZSA-N
MW278.35 g/mol
LogP2.62
Rot. Bonds2

About methyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate

methyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate (PubChem CID 135055378) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate
PubChem CID135055378
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate
SMILESCOC(=O)[C@H]1C(=O)C2=C(CCCO2)[C@@H]1C1CCCCC1
InChIInChI=1S/C16H22O4/c1-19-16(18)13-12(10-6-3-2-4-7-10)11-8-5-9-20-15(11)14(13)17/h10,12-13H,2-9H2,1H3/t12-,13+/m0/s1
InChIKeyAQPIAZGKFJQYHU-QWHCGFSZSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate?
The IUPAC name of methyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate (CID 135055378) is methyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate.
What is the SMILES notation for methyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate?
The canonical SMILES for methyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate is COC(=O)[C@H]1C(=O)C2=C(CCCO2)[C@@H]1C1CCCCC1.
What is the InChIKey of methyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate?
The InChIKey is AQPIAZGKFJQYHU-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H22O4/c1-19-16(18)13-12(10-6-3-2-4-7-10)11-8-5-9-20-15(11)14(13)17/h10,12-13H,2-9H2,1H3/t12-,13+/m0/s1.
What are the key properties of methyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate?
methyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R,6R)-5-cyclohexyl-7-oxo-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-6-carboxylate is sourced from PubChem (CID 135055378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).