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

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

hex-5-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23811079) has the molecular formula C31H49N3O7 and a molecular weight of 575.75 g/mol. Its IUPAC name is hex-5-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	hex-5-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23811079
Molecular Formula	C31H49N3O7
Molecular Weight	575.75 g/mol
Exact Mass	575.36
IUPAC Name	hex-5-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-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)CCN3CCOCC3)C23CC(C)[C@]1(C)O3
InChI	InChI=1S/C31H49N3O7/c1-5-7-8-11-19-40-29(38)25-24-27(36)34(13-9-10-18-35)26(31(24)22-23(3)30(25,4)41-31)28(37)33(12-6-2)15-14-32-16-20-39-21-17-32/h5-6,23-26,35H,1-2,7-22H2,3-4H3/t23?,24-,25+,26?,30-,31?/m0/s1
InChIKey	FHWZZZGNCSUQNK-HABFLNQFSA-N
XLogP	2.02
TPSA	108.85 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	16
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.75
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of hex-5-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23811079) is hex-5-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for hex-5-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-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)CCN3CCOCC3)C23CC(C)[C@]1(C)O3.

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

The InChIKey is FHWZZZGNCSUQNK-HABFLNQFSA-N. The full InChI is InChI=1S/C31H49N3O7/c1-5-7-8-11-19-40-29(38)25-24-27(36)34(13-9-10-18-35)26(31(24)22-23(3)30(25,4)41-31)28(37)33(12-6-2)15-14-32-16-20-39-21-17-32/h5-6,23-26,35H,1-2,7-22H2,3-4H3/t23?,24-,25+,26?,30-,31?/m0/s1.

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

hex-5-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 575.75 g/mol, XLogP of 2.02, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for hex-5-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23811079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).