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

C30H48N2O6 — CID 23839081

IUPACprop-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
SMILESC=CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@]1(C)O3
InChIInChI=1S/C30H48N2O6/c1-9-16-32(28(6,7)20-27(3,4)5)25(35)23-30-15-14-29(8,38-30)22(26(36)37-19-10-2)21(30)24(34)31(23)17-12-11-13-18-33/h9-10,21-23,33H,1-2,11-20H2,3-8H3/t21-,22+,23?,29-,30?/m0/s1
InChIKeyALTDHOWNIUXRKI-SJJKERSISA-N
MW532.72 g/mol
LogP3.87
Rot. Bonds13

About 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

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 (PubChem CID 23839081) has the molecular formula C30H48N2O6 and a molecular weight of 532.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID23839081
Molecular FormulaC30H48N2O6
Molecular Weight532.72 g/mol
Exact Mass532.35
IUPAC Nameprop-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
SMILESC=CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@]1(C)O3
InChIInChI=1S/C30H48N2O6/c1-9-16-32(28(6,7)20-27(3,4)5)25(35)23-30-15-14-29(8,38-30)22(26(36)37-19-10-2)21(30)24(34)31(23)17-12-11-13-18-33/h9-10,21-23,33H,1-2,11-20H2,3-8H3/t21-,22+,23?,29-,30?/m0/s1
InChIKeyALTDHOWNIUXRKI-SJJKERSISA-N
XLogP3.87
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.72
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
(5R,6R,7R)-3-(6-hydroxyhexyl)-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868929
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
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
prop-2-enyl (5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950906
pent-4-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978946
prop-2-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867137
(5R,6S,7S)-2-N-tert-butyl-3-(4-hydroxybutyl)-6-N,7-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23840244
prop-2-enyl (5R,6S,7S)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923310
prop-2-enyl (5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752135

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)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-(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?
The InChIKey is ALTDHOWNIUXRKI-SJJKERSISA-N. The full InChI is InChI=1S/C30H48N2O6/c1-9-16-32(28(6,7)20-27(3,4)5)25(35)23-30-15-14-29(8,38-30)22(26(36)37-19-10-2)21(30)24(34)31(23)17-12-11-13-18-33/h9-10,21-23,33H,1-2,11-20H2,3-8H3/t21-,22+,23?,29-,30?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 532.72 g/mol, XLogP of 3.87, 13 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-(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 is sourced from PubChem (CID 23839081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).