[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(oxiran-2-yl)heptan-2-yl] N-tert-butylcarbamate

C21H39NO4 — CID 57062886

IUPAC[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(oxiran-2-yl)heptan-2-yl] N-tert-butylcarbamate
SMILESCC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)OC(=O)NC(C)(C)C)C1CO1
InChIInChI=1S/C21H39NO4/c1-14(2)16(19-13-25-19)12-17(23)18(11-15-9-7-6-8-10-15)26-20(24)22-21(3,4)5/h14-19,23H,6-13H2,1-5H3,(H,22,24)/t16-,17-,18-,19?/m0/s1
InChIKeyQYZOXZWTPMYPHQ-CMIFXSJHSA-N
MW369.55 g/mol
LogP4.27
Rot. Bonds8

About [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(oxiran-2-yl)heptan-2-yl] N-tert-butylcarbamate

[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(oxiran-2-yl)heptan-2-yl] N-tert-butylcarbamate (PubChem CID 57062886) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(oxiran-2-yl)heptan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(oxiran-2-yl)heptan-2-yl] N-tert-butylcarbamate
PubChem CID57062886
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Name[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(oxiran-2-yl)heptan-2-yl] N-tert-butylcarbamate
SMILESCC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)OC(=O)NC(C)(C)C)C1CO1
InChIInChI=1S/C21H39NO4/c1-14(2)16(19-13-25-19)12-17(23)18(11-15-9-7-6-8-10-15)26-20(24)22-21(3,4)5/h14-19,23H,6-13H2,1-5H3,(H,22,24)/t16-,17-,18-,19?/m0/s1
InChIKeyQYZOXZWTPMYPHQ-CMIFXSJHSA-N
XLogP4.27
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(oxiran-2-yl)heptan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(oxiran-2-yl)heptan-2-yl] N-tert-butylcarbamate (CID 57062886) is [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(oxiran-2-yl)heptan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(oxiran-2-yl)heptan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(oxiran-2-yl)heptan-2-yl] N-tert-butylcarbamate is CC(C)[C@H](C[C@H](O)[C@H](CC1CCCCC1)OC(=O)NC(C)(C)C)C1CO1.
What is the InChIKey of [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(oxiran-2-yl)heptan-2-yl] N-tert-butylcarbamate?
The InChIKey is QYZOXZWTPMYPHQ-CMIFXSJHSA-N. The full InChI is InChI=1S/C21H39NO4/c1-14(2)16(19-13-25-19)12-17(23)18(11-15-9-7-6-8-10-15)26-20(24)22-21(3,4)5/h14-19,23H,6-13H2,1-5H3,(H,22,24)/t16-,17-,18-,19?/m0/s1.
What are the key properties of [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(oxiran-2-yl)heptan-2-yl] N-tert-butylcarbamate?
[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(oxiran-2-yl)heptan-2-yl] N-tert-butylcarbamate has a molecular weight of 369.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-(oxiran-2-yl)heptan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 57062886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).