prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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

C28H44N2O6 — CID 23979032

IUPACprop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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=CCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@]1(C)O3
InChIInChI=1S/C28H44N2O6/c1-10-14-29(26(7,8)17-25(4,5)6)23(33)21-28-13-12-27(9,36-28)20(24(34)35-15-11-2)19(28)22(32)30(21)18(3)16-31/h10-11,18-21,31H,1-2,12-17H2,3-9H3/t18-,19+,20-,21?,27+,28?/m1/s1
InChIKeyXQBAWAYOXFARBE-RAQFSMLESA-N
MW504.67 g/mol
LogP3.09
Rot. Bonds10

About prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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

prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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 23979032) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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 Nameprop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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 CID23979032
Molecular FormulaC28H44N2O6
Molecular Weight504.67 g/mol
Exact Mass504.32
IUPAC Nameprop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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=CCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@]1(C)O3
InChIInChI=1S/C28H44N2O6/c1-10-14-29(26(7,8)17-25(4,5)6)23(33)21-28-13-12-27(9,36-28)20(24(34)35-15-11-2)19(28)22(32)30(21)18(3)16-31/h10-11,18-21,31H,1-2,12-17H2,3-9H3/t18-,19+,20-,21?,27+,28?/m1/s1
InChIKeyXQBAWAYOXFARBE-RAQFSMLESA-N
XLogP3.09
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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 with MolForge

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Related Compounds

prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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 23979072
ethyl (5R,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-7-methyl-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 23780710
prop-2-enyl (5R,6S,7S)-3-(5-hydroxypentyl)-7-methyl-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 23839081
pent-4-enyl (5R,6R,7R)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-7-methyl-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 23923062
(5R,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23781336
pent-4-enyl (5R,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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 23752383
prop-2-enyl (5R,6S,7S)-7-ethyl-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 23867400
ethyl (5R,6R,7R)-3-(3-hydroxypropyl)-7-methyl-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 23922542
ethyl (5R,6S,7S)-3-(6-hydroxyhexyl)-7-methyl-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 23922626
(5R,6S,7S)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896339
prop-2-enyl (5R,6R,7R)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752004
but-3-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-7-methyl-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 23838913

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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 prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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 23979032) is prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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 prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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 prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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=CCOC(=O)[C@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@]1(C)O3.
What is the InChIKey of prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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 XQBAWAYOXFARBE-RAQFSMLESA-N. The full InChI is InChI=1S/C28H44N2O6/c1-10-14-29(26(7,8)17-25(4,5)6)23(33)21-28-13-12-27(9,36-28)20(24(34)35-15-11-2)19(28)22(32)30(21)18(3)16-31/h10-11,18-21,31H,1-2,12-17H2,3-9H3/t18-,19+,20-,21?,27+,28?/m1/s1.
What are the key properties of prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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?
prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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 504.67 g/mol, XLogP of 3.09, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5R,6S,7S)-3-[(2R)-1-hydroxypropan-2-yl]-7-methyl-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 23979032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).