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

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

hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23895004) has the molecular formula C31H50N2O6 and a molecular weight of 546.75 g/mol. Its IUPAC name is hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23895004
Molecular Formula	C31H50N2O6
Molecular Weight	546.75 g/mol
Exact Mass	546.37
IUPAC Name	hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@@]1(C)O3
InChI	InChI=1S/C31H50N2O6/c1-6-9-10-15-22-38-29(37)25-24-27(35)33(20-13-11-12-14-21-34)26(31(24)18-17-30(25,5)39-31)28(36)32(19-8-3)23(4)16-7-2/h6,8,23-26,34H,1,3,7,9-22H2,2,4-5H3/t23?,24-,25-,26?,30+,31?/m0/s1
InChIKey	DHMGBFSTDWIGNT-VGBZGXEISA-N
XLogP	4.41
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	18
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.75
LogP ≤ 5	4.41
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 hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23895004) is hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCCCCO)C(C(=O)N(CC=C)C(C)CCC)C23CC[C@@]1(C)O3.

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

The InChIKey is DHMGBFSTDWIGNT-VGBZGXEISA-N. The full InChI is InChI=1S/C31H50N2O6/c1-6-9-10-15-22-38-29(37)25-24-27(35)33(20-13-11-12-14-21-34)26(31(24)18-17-30(25,5)39-31)28(36)32(19-8-3)23(4)16-7-2/h6,8,23-26,34H,1,3,7,9-22H2,2,4-5H3/t23?,24-,25-,26?,30+,31?/m0/s1.

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

hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 546.75 g/mol, XLogP of 4.41, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23895004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).