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

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

pent-4-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23978889) has the molecular formula C27H42N2O6 and a molecular weight of 490.64 g/mol. Its IUPAC name is pent-4-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	pent-4-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23978889
Molecular Formula	C27H42N2O6
Molecular Weight	490.64 g/mol
Exact Mass	490.30
IUPAC Name	pent-4-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(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(CCCCCO)C(C(=O)N(CC=C)C(C)C)C23CC[C@@]1(C)O3
InChI	InChI=1S/C27H42N2O6/c1-6-8-12-18-34-25(33)21-20-23(31)29(16-10-9-11-17-30)22(24(32)28(15-7-2)19(3)4)27(20)14-13-26(21,5)35-27/h6-7,19-22,30H,1-2,8-18H2,3-5H3/t20-,21-,22?,26+,27?/m0/s1
InChIKey	SVRMKMSQFMYQCX-SKBQQAGXSA-N
XLogP	2.85
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.64
LogP ≤ 5	2.85
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,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23978889) is pent-4-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(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,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for pent-4-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(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(CCCCCO)C(C(=O)N(CC=C)C(C)C)C23CC[C@@]1(C)O3.

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

The InChIKey is SVRMKMSQFMYQCX-SKBQQAGXSA-N. The full InChI is InChI=1S/C27H42N2O6/c1-6-8-12-18-34-25(33)21-20-23(31)29(16-10-9-11-17-30)22(24(32)28(15-7-2)19(3)4)27(20)14-13-26(21,5)35-27/h6-7,19-22,30H,1-2,8-18H2,3-5H3/t20-,21-,22?,26+,27?/m0/s1.

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

pent-4-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 490.64 g/mol, XLogP of 2.85, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23978889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).