benzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate

C26H40NO5+ — CID 67661201

IUPACbenzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate
SMILESCC1(C)OCOC1[C@H]1OC(C)(C)[N+](C)(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1
InChIInChI=1S/C26H40NO5/c1-25(2)23(30-18-31-25)22-21(16-19-12-8-6-9-13-19)27(5,26(3,4)32-22)24(28)29-17-20-14-10-7-11-15-20/h7,10-11,14-15,19,21-23H,6,8-9,12-13,16-18H2,1-5H3/q+1/t21-,22-,23?,27?/m0/s1
InChIKeyWBANELFEGFCTKC-SRRHAGQNSA-N
MW446.61 g/mol
LogP5.40
Rot. Bonds5

About benzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate

benzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate (PubChem CID 67661201) has the molecular formula C26H40NO5+ and a molecular weight of 446.61 g/mol. Its IUPAC name is benzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate
PubChem CID67661201
Molecular FormulaC26H40NO5+
Molecular Weight446.61 g/mol
Exact Mass446.29
IUPAC Namebenzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate
SMILESCC1(C)OCOC1[C@H]1OC(C)(C)[N+](C)(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1
InChIInChI=1S/C26H40NO5/c1-25(2)23(30-18-31-25)22-21(16-19-12-8-6-9-13-19)27(5,26(3,4)32-22)24(28)29-17-20-14-10-7-11-15-20/h7,10-11,14-15,19,21-23H,6,8-9,12-13,16-18H2,1-5H3/q+1/t21-,22-,23?,27?/m0/s1
InChIKeyWBANELFEGFCTKC-SRRHAGQNSA-N
XLogP5.40
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze benzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate?
The IUPAC name of benzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate (CID 67661201) is benzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate.
What is the SMILES notation for benzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate?
The canonical SMILES for benzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate is CC1(C)OCOC1[C@H]1OC(C)(C)[N+](C)(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1.
What is the InChIKey of benzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate?
The InChIKey is WBANELFEGFCTKC-SRRHAGQNSA-N. The full InChI is InChI=1S/C26H40NO5/c1-25(2)23(30-18-31-25)22-21(16-19-12-8-6-9-13-19)27(5,26(3,4)32-22)24(28)29-17-20-14-10-7-11-15-20/h7,10-11,14-15,19,21-23H,6,8-9,12-13,16-18H2,1-5H3/q+1/t21-,22-,23?,27?/m0/s1.
What are the key properties of benzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate?
benzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate has a molecular weight of 446.61 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,5S)-4-(cyclohexylmethyl)-5-(5,5-dimethyl-1,3-dioxolan-4-yl)-2,2,3-trimethyl-1,3-oxazolidin-3-ium-3-carboxylate is sourced from PubChem (CID 67661201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).