prop-2-enyl (2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylate

C23H30O5 — CID 24746694

IUPACprop-2-enyl (2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C23H30O5/c1-2-12-26-23(25)21-13-20(19-6-4-3-5-7-19)14-22(28-21)27-16-18-10-8-17(15-24)9-11-18/h2,8-11,13,19-20,22,24H,1,3-7,12,14-16H2/t20-,22+/m0/s1
InChIKeySEFGYUOWUVGJBJ-RBBKRZOGSA-N
MW386.49 g/mol
LogP4.25
Rot. Bonds8

About prop-2-enyl (2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylate

prop-2-enyl (2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 24746694) has the molecular formula C23H30O5 and a molecular weight of 386.49 g/mol. Its IUPAC name is prop-2-enyl (2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID24746694
Molecular FormulaC23H30O5
Molecular Weight386.49 g/mol
Exact Mass386.21
IUPAC Nameprop-2-enyl (2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESC=CCOC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C23H30O5/c1-2-12-26-23(25)21-13-20(19-6-4-3-5-7-19)14-22(28-21)27-16-18-10-8-17(15-24)9-11-18/h2,8-11,13,19-20,22,24H,1,3-7,12,14-16H2/t20-,22+/m0/s1
InChIKeySEFGYUOWUVGJBJ-RBBKRZOGSA-N
XLogP4.25
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 54.25
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 (2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of prop-2-enyl (2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylate (CID 24746694) is prop-2-enyl (2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylate is C=CCOC(=O)C1=C[C@H](C2CCCCC2)C[C@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of prop-2-enyl (2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is SEFGYUOWUVGJBJ-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H30O5/c1-2-12-26-23(25)21-13-20(19-6-4-3-5-7-19)14-22(28-21)27-16-18-10-8-17(15-24)9-11-18/h2,8-11,13,19-20,22,24H,1,3-7,12,14-16H2/t20-,22+/m0/s1.
What are the key properties of prop-2-enyl (2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylate?
prop-2-enyl (2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4S)-4-cyclohexyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 24746694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).