(4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid

C21H33NO8 — CID 57077155

IUPAC(4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@H]2OC(=O)O[C@@H]2C(=O)O)OC1(C)C
InChIInChI=1S/C21H33NO8/c1-20(2,3)30-18(25)22-13(11-12-9-7-6-8-10-12)14(29-21(22,4)5)15-16(17(23)24)28-19(26)27-15/h12-16H,6-11H2,1-5H3,(H,23,24)/t13-,14+,15+,16-/m0/s1
InChIKeySEHIXMQDXTZZOG-JJXSEGSLSA-N
MW427.49 g/mol
LogP3.69
Rot. Bonds4

About (4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid

(4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid (PubChem CID 57077155) has the molecular formula C21H33NO8 and a molecular weight of 427.49 g/mol. Its IUPAC name is (4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid
PubChem CID57077155
Molecular FormulaC21H33NO8
Molecular Weight427.49 g/mol
Exact Mass427.22
IUPAC Name(4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@H]2OC(=O)O[C@@H]2C(=O)O)OC1(C)C
InChIInChI=1S/C21H33NO8/c1-20(2,3)30-18(25)22-13(11-12-9-7-6-8-10-12)14(29-21(22,4)5)15-16(17(23)24)28-19(26)27-15/h12-16H,6-11H2,1-5H3,(H,23,24)/t13-,14+,15+,16-/m0/s1
InChIKeySEHIXMQDXTZZOG-JJXSEGSLSA-N
XLogP3.69
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid (CID 57077155) is (4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@H]2OC(=O)O[C@@H]2C(=O)O)OC1(C)C.
What is the InChIKey of (4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid?
The InChIKey is SEHIXMQDXTZZOG-JJXSEGSLSA-N. The full InChI is InChI=1S/C21H33NO8/c1-20(2,3)30-18(25)22-13(11-12-9-7-6-8-10-12)14(29-21(22,4)5)15-16(17(23)24)28-19(26)27-15/h12-16H,6-11H2,1-5H3,(H,23,24)/t13-,14+,15+,16-/m0/s1.
What are the key properties of (4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid?
(4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid has a molecular weight of 427.49 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[(4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]-2-oxo-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 57077155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).