prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23950906) has the molecular formula C27H40N2O6 and a molecular weight of 488.63 g/mol. Its IUPAC name is prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23950906
Molecular Formula	C27H40N2O6
Molecular Weight	488.63 g/mol
Exact Mass	488.29
IUPAC Name	prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@@]1(C)O3
InChI	InChI=1S/C27H40N2O6/c1-4-15-28(19-11-7-6-8-12-19)24(32)22-27-14-13-26(3,35-27)21(25(33)34-18-5-2)20(27)23(31)29(22)16-9-10-17-30/h4-5,19-22,30H,1-2,6-18H2,3H3/t20-,21-,22?,26+,27?/m0/s1
InChIKey	YJKXRCSOUQRPRB-SKBQQAGXSA-N
XLogP	2.60
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23950906) is prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)C3CCCCC3)C23CC[C@@]1(C)O3.

What is the InChIKey of prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is YJKXRCSOUQRPRB-SKBQQAGXSA-N. The full InChI is InChI=1S/C27H40N2O6/c1-4-15-28(19-11-7-6-8-12-19)24(32)22-27-14-13-26(3,35-27)21(25(33)34-18-5-2)20(27)23(31)29(22)16-9-10-17-30/h4-5,19-22,30H,1-2,6-18H2,3H3/t20-,21-,22?,26+,27?/m0/s1.

What are the key properties of prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 2.60, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23950906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).