ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C26H44N2O6 — CID 23809802

IUPACethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)NC(C)(C)CC(C)(C)C)C23CC[C@]1(CC)O3
InChIInChI=1S/C26H44N2O6/c1-8-25-12-13-26(34-25)17(18(25)22(32)33-9-2)21(31)28(14-10-11-15-29)19(26)20(30)27-24(6,7)16-23(3,4)5/h17-19,29H,8-16H2,1-7H3,(H,27,30)/t17-,18+,19?,25-,26?/m0/s1
InChIKeyVKOVOYVCZAWNME-IQLRJMRGSA-N
MW480.65 g/mol
LogP2.81
Rot. Bonds10

About ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23809802) has the molecular formula C26H44N2O6 and a molecular weight of 480.65 g/mol. Its IUPAC name is ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Nameethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23809802
Molecular FormulaC26H44N2O6
Molecular Weight480.65 g/mol
Exact Mass480.32
IUPAC Nameethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)NC(C)(C)CC(C)(C)C)C23CC[C@]1(CC)O3
InChIInChI=1S/C26H44N2O6/c1-8-25-12-13-26(34-25)17(18(25)22(32)33-9-2)21(31)28(14-10-11-15-29)19(26)20(30)27-24(6,7)16-23(3,4)5/h17-19,29H,8-16H2,1-7H3,(H,27,30)/t17-,18+,19?,25-,26?/m0/s1
InChIKeyVKOVOYVCZAWNME-IQLRJMRGSA-N
XLogP2.81
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

ethyl (5R,6S,7S)-2-(tert-butylcarbamoyl)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978433
ethyl (5R,6R,7R)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838331
ethyl (5R,6S,7S)-2-[(2,6-dimethylphenyl)carbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978420
ethyl (5R,6R,7R)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23780673
ethyl (5R,6S,7S)-7-ethyl-3-(3-hydroxypropyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894550
ethyl (5R,6S,7S)-7-ethyl-3-(5-hydroxypentyl)-2-(2-morpholin-4-ylethylcarbamoyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23922610
ethyl (5R,6R,7R)-2-[(2-chloro-6-methylphenyl)carbamoyl]-7-ethyl-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838344
ethyl (1R,2R,5S,6S,7S)-3-(5-hydroxypentyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25090272
(5R,6S,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-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 23782542
(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782543
ethyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950351
(5R,6S,7S)-2-N-butyl-7-ethyl-3-(4-hydroxybutyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868556

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23809802) is ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCO)C(C(=O)NC(C)(C)CC(C)(C)C)C23CC[C@]1(CC)O3.
What is the InChIKey of ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is VKOVOYVCZAWNME-IQLRJMRGSA-N. The full InChI is InChI=1S/C26H44N2O6/c1-8-25-12-13-26(34-25)17(18(25)22(32)33-9-2)21(31)28(14-10-11-15-29)19(26)20(30)27-24(6,7)16-23(3,4)5/h17-19,29H,8-16H2,1-7H3,(H,27,30)/t17-,18+,19?,25-,26?/m0/s1.
What are the key properties of ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 480.65 g/mol, XLogP of 2.81, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,6S,7S)-7-ethyl-3-(4-hydroxybutyl)-4-oxo-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23809802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).