but-3-enyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About but-3-enyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23839964) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is but-3-enyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	but-3-enyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23839964
Molecular Formula	C26H40N2O6
Molecular Weight	476.61 g/mol
Exact Mass	476.29
IUPAC Name	but-3-enyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)CCCC)C23CC(C)[C@@]1(C)O3
InChI	InChI=1S/C26H40N2O6/c1-6-9-13-27(12-8-3)23(31)21-26-17-18(4)25(5,34-26)20(24(32)33-16-10-7-2)19(26)22(30)28(21)14-11-15-29/h7-8,18-21,29H,2-3,6,9-17H2,1,4-5H3/t18?,19-,20-,21?,25+,26?/m0/s1
InChIKey	DWLLJGJQVZRWOH-UUMJGMAMSA-N
XLogP	2.31
TPSA	96.38 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	2.31
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 but-3-enyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of but-3-enyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23839964) is but-3-enyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for but-3-enyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for but-3-enyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)CCCC)C23CC(C)[C@@]1(C)O3.

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

The InChIKey is DWLLJGJQVZRWOH-UUMJGMAMSA-N. The full InChI is InChI=1S/C26H40N2O6/c1-6-9-13-27(12-8-3)23(31)21-26-17-18(4)25(5,34-26)20(24(32)33-16-10-7-2)19(26)22(30)28(21)14-11-15-29/h7-8,18-21,29H,2-3,6,9-17H2,1,4-5H3/t18?,19-,20-,21?,25+,26?/m0/s1.

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

but-3-enyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 476.61 g/mol, XLogP of 2.31, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5R,6R,7R)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7,8-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23839964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).