ethyl (2S,6S)-4-(cyclohexylmethoxy)-6-ethenyl-2-(prop-2-enoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate

C21H32O5 — CID 134957267

IUPACethyl (2S,6S)-4-(cyclohexylmethoxy)-6-ethenyl-2-(prop-2-enoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate
SMILESC=CCOC[C@@H]1CC(OCC2CCCCC2)=C(C(=O)OCC)[C@H](C=C)O1
InChIInChI=1S/C21H32O5/c1-4-12-23-15-17-13-19(25-14-16-10-8-7-9-11-16)20(18(5-2)26-17)21(22)24-6-3/h4-5,16-18H,1-2,6-15H2,3H3/t17-,18-/m0/s1
InChIKeyGXDRHJNCIDURKC-ROUUACIJSA-N
MW364.48 g/mol
LogP3.95
Rot. Bonds10

About ethyl (2S,6S)-4-(cyclohexylmethoxy)-6-ethenyl-2-(prop-2-enoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate

ethyl (2S,6S)-4-(cyclohexylmethoxy)-6-ethenyl-2-(prop-2-enoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate (PubChem CID 134957267) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is ethyl (2S,6S)-4-(cyclohexylmethoxy)-6-ethenyl-2-(prop-2-enoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S)-4-(cyclohexylmethoxy)-6-ethenyl-2-(prop-2-enoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate
PubChem CID134957267
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Nameethyl (2S,6S)-4-(cyclohexylmethoxy)-6-ethenyl-2-(prop-2-enoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate
SMILESC=CCOC[C@@H]1CC(OCC2CCCCC2)=C(C(=O)OCC)[C@H](C=C)O1
InChIInChI=1S/C21H32O5/c1-4-12-23-15-17-13-19(25-14-16-10-8-7-9-11-16)20(18(5-2)26-17)21(22)24-6-3/h4-5,16-18H,1-2,6-15H2,3H3/t17-,18-/m0/s1
InChIKeyGXDRHJNCIDURKC-ROUUACIJSA-N
XLogP3.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6S)-4-(cyclohexylmethoxy)-6-ethenyl-2-(prop-2-enoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of ethyl (2S,6S)-4-(cyclohexylmethoxy)-6-ethenyl-2-(prop-2-enoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate (CID 134957267) is ethyl (2S,6S)-4-(cyclohexylmethoxy)-6-ethenyl-2-(prop-2-enoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for ethyl (2S,6S)-4-(cyclohexylmethoxy)-6-ethenyl-2-(prop-2-enoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for ethyl (2S,6S)-4-(cyclohexylmethoxy)-6-ethenyl-2-(prop-2-enoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate is C=CCOC[C@@H]1CC(OCC2CCCCC2)=C(C(=O)OCC)[C@H](C=C)O1.
What is the InChIKey of ethyl (2S,6S)-4-(cyclohexylmethoxy)-6-ethenyl-2-(prop-2-enoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate?
The InChIKey is GXDRHJNCIDURKC-ROUUACIJSA-N. The full InChI is InChI=1S/C21H32O5/c1-4-12-23-15-17-13-19(25-14-16-10-8-7-9-11-16)20(18(5-2)26-17)21(22)24-6-3/h4-5,16-18H,1-2,6-15H2,3H3/t17-,18-/m0/s1.
What are the key properties of ethyl (2S,6S)-4-(cyclohexylmethoxy)-6-ethenyl-2-(prop-2-enoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate?
ethyl (2S,6S)-4-(cyclohexylmethoxy)-6-ethenyl-2-(prop-2-enoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate has a molecular weight of 364.48 g/mol, XLogP of 3.95, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S)-4-(cyclohexylmethoxy)-6-ethenyl-2-(prop-2-enoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 134957267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).