ethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C25H40N2O6 — CID 23809703

IUPACethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12O3)C(C)CCC
InChIInChI=1S/C25H40N2O6/c1-6-11-17(4)26(14-7-2)22(30)20-25-13-12-24(5,33-25)19(23(31)32-8-3)18(25)21(29)27(20)15-9-10-16-28/h7,17-20,28H,2,6,8-16H2,1,3-5H3/t17?,18-,19-,20?,24+,25?/m0/s1
InChIKeyGHANQLSEOGYZBV-YKBZURMCSA-N
MW464.60 g/mol
LogP2.29
Rot. Bonds12

About ethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23809703) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is ethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23809703
Molecular FormulaC25H40N2O6
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Nameethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12O3)C(C)CCC
InChIInChI=1S/C25H40N2O6/c1-6-11-17(4)26(14-7-2)22(30)20-25-13-12-24(5,33-25)19(23(31)32-8-3)18(25)21(29)27(20)15-9-10-16-28/h7,17-20,28H,2,6,8-16H2,1,3-5H3/t17?,18-,19-,20?,24+,25?/m0/s1
InChIKeyGHANQLSEOGYZBV-YKBZURMCSA-N
XLogP2.29
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 52.29
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 ethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

ethyl (5R,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809694
hex-5-enyl (5R,6R,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895004
pent-4-enyl (5R,6R,7R)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978889
ethyl (5R,6R,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23866631
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
ethyl (5S,6R,7S)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894603
ethyl (5R,6R,7R)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838309
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,6S,7S)-6-N-(4-ethoxyphenyl)-3-(2-hydroxyethyl)-7-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23753233
ethyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978331
ethyl (5R,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780744
but-3-enyl (5R,6S,7S)-3-(4-hydroxybutyl)-7,8-dimethyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23811078

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23809703) is ethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@]3(C)CCC12O3)C(C)CCC.
What is the InChIKey of ethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is GHANQLSEOGYZBV-YKBZURMCSA-N. The full InChI is InChI=1S/C25H40N2O6/c1-6-11-17(4)26(14-7-2)22(30)20-25-13-12-24(5,33-25)19(23(31)32-8-3)18(25)21(29)27(20)15-9-10-16-28/h7,17-20,28H,2,6,8-16H2,1,3-5H3/t17?,18-,19-,20?,24+,25?/m0/s1.
What are the key properties of ethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 464.60 g/mol, XLogP of 2.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,6R,7R)-3-(4-hydroxybutyl)-7-methyl-4-oxo-2-[pentan-2-yl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23809703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).