benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C26H39NO5 — CID 67661143

IUPACbenzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OCO[C@@H]1C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1
InChIInChI=1S/C26H39NO5/c1-25(2)23(30-18-31-25)16-22-21(15-19-11-7-5-8-12-19)27(26(3,4)32-22)24(28)29-17-20-13-9-6-10-14-20/h6,9-10,13-14,19,21-23H,5,7-8,11-12,15-18H2,1-4H3/t21-,22-,23+/m0/s1
InChIKeyUHXVWUFPUVOBSP-RJGXRXQPSA-N
MW445.60 g/mol
LogP5.64
Rot. Bonds6

About benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67661143) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol. Its IUPAC name is benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID67661143
Molecular FormulaC26H39NO5
Molecular Weight445.60 g/mol
Exact Mass445.28
IUPAC Namebenzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OCO[C@@H]1C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1
InChIInChI=1S/C26H39NO5/c1-25(2)23(30-18-31-25)16-22-21(15-19-11-7-5-8-12-19)27(26(3,4)32-22)24(28)29-17-20-13-9-6-10-14-20/h6,9-10,13-14,19,21-23H,5,7-8,11-12,15-18H2,1-4H3/t21-,22-,23+/m0/s1
InChIKeyUHXVWUFPUVOBSP-RJGXRXQPSA-N
XLogP5.64
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.60
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 67661143) is benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC1(C)OCO[C@@H]1C[C@@H]1OC(C)(C)N(C(=O)OCc2ccccc2)[C@H]1CC1CCCCC1.
What is the InChIKey of benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is UHXVWUFPUVOBSP-RJGXRXQPSA-N. The full InChI is InChI=1S/C26H39NO5/c1-25(2)23(30-18-31-25)16-22-21(15-19-11-7-5-8-12-19)27(26(3,4)32-22)24(28)29-17-20-13-9-6-10-14-20/h6,9-10,13-14,19,21-23H,5,7-8,11-12,15-18H2,1-4H3/t21-,22-,23+/m0/s1.
What are the key properties of benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 445.60 g/mol, XLogP of 5.64, 6 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-[[(4R)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67661143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).