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

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

hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23950911) has the molecular formula C29H46N2O6 and a molecular weight of 518.70 g/mol. Its IUPAC name is hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentyl(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-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23950911
Molecular Formula	C29H46N2O6
Molecular Weight	518.70 g/mol
Exact Mass	518.34
IUPAC Name	hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentyl(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(CCCCO)C(C(=O)N(CC=C)CCCCC)C23CC[C@@]1(C)O3
InChI	InChI=1S/C29H46N2O6/c1-5-8-10-14-21-36-27(35)23-22-25(33)31(19-12-13-20-32)24(29(22)16-15-28(23,4)37-29)26(34)30(17-7-3)18-11-9-6-2/h5,7,22-24,32H,1,3,6,8-21H2,2,4H3/t22-,23-,24?,28+,29?/m0/s1
InChIKey	GXGRGZBJMNDEKX-PFINFNDISA-N
XLogP	3.63
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	17
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	3.63
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-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentyl(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-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23950911) is hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentyl(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-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentyl(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-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentyl(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(CCCCO)C(C(=O)N(CC=C)CCCCC)C23CC[C@@]1(C)O3.

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

The InChIKey is GXGRGZBJMNDEKX-PFINFNDISA-N. The full InChI is InChI=1S/C29H46N2O6/c1-5-8-10-14-21-36-27(35)23-22-25(33)31(19-12-13-20-32)24(29(22)16-15-28(23,4)37-29)26(34)30(17-7-3)18-11-9-6-2/h5,7,22-24,32H,1,3,6,8-21H2,2,4H3/t22-,23-,24?,28+,29?/m0/s1.

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

hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 518.70 g/mol, XLogP of 3.63, 17 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-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23950911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).