prop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate

C20H32O5 — CID 23986541

IUPACprop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@@H](C2CCCCC2)[C@H](CCCO)[C@@H](OCC)O1
InChIInChI=1S/C20H32O5/c1-3-13-24-19(22)18-14-17(15-9-6-5-7-10-15)16(11-8-12-21)20(25-18)23-4-2/h3,14-17,20-21H,1,4-13H2,2H3/t16-,17-,20-/m0/s1
InChIKeyPBUZVOVSQPSWCP-ZWOKBUDYSA-N
MW352.47 g/mol
LogP3.58
Rot. Bonds9

About prop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate

prop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 23986541) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is prop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID23986541
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Nameprop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@@H](C2CCCCC2)[C@H](CCCO)[C@@H](OCC)O1
InChIInChI=1S/C20H32O5/c1-3-13-24-19(22)18-14-17(15-9-6-5-7-10-15)16(11-8-12-21)20(25-18)23-4-2/h3,14-17,20-21H,1,4-13H2,2H3/t16-,17-,20-/m0/s1
InChIKeyPBUZVOVSQPSWCP-ZWOKBUDYSA-N
XLogP3.58
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of prop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 23986541) is prop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for prop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate is C=CCOC(=O)C1=C[C@@H](C2CCCCC2)[C@H](CCCO)[C@@H](OCC)O1.
What is the InChIKey of prop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is PBUZVOVSQPSWCP-ZWOKBUDYSA-N. The full InChI is InChI=1S/C20H32O5/c1-3-13-24-19(22)18-14-17(15-9-6-5-7-10-15)16(11-8-12-21)20(25-18)23-4-2/h3,14-17,20-21H,1,4-13H2,2H3/t16-,17-,20-/m0/s1.
What are the key properties of prop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate?
prop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 352.47 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,3S,4R)-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 23986541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).