hex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C32H51BrN2O6 — CID 23753072

IUPAChex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)N(CCCCCO)C(=O)[C@H]13
InChIInChI=1S/C32H51BrN2O6/c1-8-10-11-15-19-40-29(39)23-24-27(37)34(17-13-12-14-18-36)26(32(24)20-22(33)25(23)41-32)28(38)35(16-9-2)31(6,7)21-30(3,4)5/h8-9,22-26,36H,1-2,10-21H2,3-7H3/t22?,23-,24+,25-,26?,32?/m1/s1
InChIKeyCOJLWHDBNNTOCV-BQBUSGAOSA-N
MW639.67 g/mol
LogP5.03
Rot. Bonds16

About hex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23753072) has the molecular formula C32H51BrN2O6 and a molecular weight of 639.67 g/mol. Its IUPAC name is hex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namehex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23753072
Molecular FormulaC32H51BrN2O6
Molecular Weight639.67 g/mol
Exact Mass638.29
IUPAC Namehex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)N(CCCCCO)C(=O)[C@H]13
InChIInChI=1S/C32H51BrN2O6/c1-8-10-11-15-19-40-29(39)23-24-27(37)34(17-13-12-14-18-36)26(32(24)20-22(33)25(23)41-32)28(38)35(16-9-2)31(6,7)21-30(3,4)5/h8-9,22-26,36H,1-2,10-21H2,3-7H3/t22?,23-,24+,25-,26?,32?/m1/s1
InChIKeyCOJLWHDBNNTOCV-BQBUSGAOSA-N
XLogP5.03
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.67
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (5R,6S,7R)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23782209
pent-4-enyl (5R,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23896064
pent-4-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23728364
ethyl (5R,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838648
prop-2-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895992
pent-4-enyl (5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23811131
hex-5-enyl (5R,6R,7S)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895982
hex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23753065
but-3-enyl (5R,6R,7S)-8-bromo-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23782170
[(2S)-2-[[(1S,2S,5R,6R,7S)-8-bromo-3-(6-hydroxyhexyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
CID 23786144
hex-5-enyl (5R,6R,7R)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23896125
pent-4-enyl (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23839867

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of hex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23753072) is hex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for hex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for hex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)N(CCCCCO)C(=O)[C@H]13.
What is the InChIKey of hex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is COJLWHDBNNTOCV-BQBUSGAOSA-N. The full InChI is InChI=1S/C32H51BrN2O6/c1-8-10-11-15-19-40-29(39)23-24-27(37)34(17-13-12-14-18-36)26(32(24)20-22(33)25(23)41-32)28(38)35(16-9-2)31(6,7)21-30(3,4)5/h8-9,22-26,36H,1-2,10-21H2,3-7H3/t22?,23-,24+,25-,26?,32?/m1/s1.
What are the key properties of hex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
hex-5-enyl (5R,6R,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 639.67 g/mol, XLogP of 5.03, 16 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,7S)-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23753072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).