pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23951764) has the molecular formula C29H46N2O6 and a molecular weight of 518.70 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23951764
Molecular Formula	C29H46N2O6
Molecular Weight	518.70 g/mol
Exact Mass	518.34
IUPAC Name	pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)CCCCC)C23CC(C)[C@]1(C)O3
InChI	InChI=1S/C29H46N2O6/c1-6-9-11-16-30(15-8-3)26(34)24-29-20-21(4)28(5,37-29)23(27(35)36-19-14-10-7-2)22(29)25(33)31(24)17-12-13-18-32/h7-8,21-24,32H,2-3,6,9-20H2,1,4-5H3/t21?,22-,23+,24?,28-,29?/m0/s1
InChIKey	KYDVGFHBSQBHTP-DHRFEKEFSA-N
XLogP	3.48
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	16
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.70
LogP ≤ 5	3.48
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 pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23951764) is pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-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 pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)N(CC=C)CCCCC)C23CC(C)[C@]1(C)O3.

What is the InChIKey of pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is KYDVGFHBSQBHTP-DHRFEKEFSA-N. The full InChI is InChI=1S/C29H46N2O6/c1-6-9-11-16-30(15-8-3)26(34)24-29-20-21(4)28(5,37-29)23(27(35)36-19-14-10-7-2)22(29)25(33)31(24)17-12-13-18-32/h7-8,21-24,32H,2-3,6,9-20H2,1,4-5H3/t21?,22-,23+,24?,28-,29?/m0/s1.

What are the key properties of pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-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 3.48, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-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 23951764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).