[(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate

C26H38N2O5 — CID 142827243

IUPAC[(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate
SMILESCO[C@H]1[C@H](C(C)(C)CCC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)c1ccccc1)CO2
InChIInChI=1S/C26H38N2O5/c1-17(2)10-9-14-25(3,4)22-21(31-5)19(13-15-26(22)16-32-26)33-24(30)28-20(23(27)29)18-11-7-6-8-12-18/h6-8,10-12,19-22H,9,13-16H2,1-5H3,(H2,27,29)(H,28,30)/t19-,20-,21-,22-,26+/m1/s1
InChIKeyMXEYHVDNGAUQTG-OLROQXJNSA-N
MW458.60 g/mol
LogP4.27
Rot. Bonds9

About [(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate

[(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate (PubChem CID 142827243) has the molecular formula C26H38N2O5 and a molecular weight of 458.60 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate
PubChem CID142827243
Molecular FormulaC26H38N2O5
Molecular Weight458.60 g/mol
Exact Mass458.28
IUPAC Name[(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate
SMILESCO[C@H]1[C@H](C(C)(C)CCC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)c1ccccc1)CO2
InChIInChI=1S/C26H38N2O5/c1-17(2)10-9-14-25(3,4)22-21(31-5)19(13-15-26(22)16-32-26)33-24(30)28-20(23(27)29)18-11-7-6-8-12-18/h6-8,10-12,19-22H,9,13-16H2,1-5H3,(H2,27,29)(H,28,30)/t19-,20-,21-,22-,26+/m1/s1
InChIKeyMXEYHVDNGAUQTG-OLROQXJNSA-N
XLogP4.27
TPSA103.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of [(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate (CID 142827243) is [(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for [(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for [(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate is CO[C@H]1[C@H](C(C)(C)CCC=C(C)C)[C@]2(CC[C@H]1OC(=O)N[C@@H](C(N)=O)c1ccccc1)CO2.
What is the InChIKey of [(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate?
The InChIKey is MXEYHVDNGAUQTG-OLROQXJNSA-N. The full InChI is InChI=1S/C26H38N2O5/c1-17(2)10-9-14-25(3,4)22-21(31-5)19(13-15-26(22)16-32-26)33-24(30)28-20(23(27)29)18-11-7-6-8-12-18/h6-8,10-12,19-22H,9,13-16H2,1-5H3,(H2,27,29)(H,28,30)/t19-,20-,21-,22-,26+/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate?
[(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate has a molecular weight of 458.60 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-4-(2,6-dimethylhept-5-en-2-yl)-5-methoxy-1-oxaspiro[2.5]octan-6-yl] N-[(1R)-2-amino-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 142827243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).