[(2R)-2-[(4S,5R,6R)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]butyl] 2,2-dimethylpropanoate

C19H36O4 — CID 10314468

IUPAC[(2R)-2-[(4S,5R,6R)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]butyl] 2,2-dimethylpropanoate
SMILESCCC[C@H]1OC(C)(C)O[C@@H]([C@H](CC)COC(=O)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C19H36O4/c1-9-11-15-13(3)16(23-19(7,8)22-15)14(10-2)12-21-17(20)18(4,5)6/h13-16H,9-12H2,1-8H3/t13-,14-,15-,16-/m1/s1
InChIKeyXRDRRGUDEKAZRB-KLHDSHLOSA-N
MW328.49 g/mol
LogP4.56
Rot. Bonds6

About [(2R)-2-[(4S,5R,6R)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]butyl] 2,2-dimethylpropanoate

[(2R)-2-[(4S,5R,6R)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]butyl] 2,2-dimethylpropanoate (PubChem CID 10314468) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is [(2R)-2-[(4S,5R,6R)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]butyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-[(4S,5R,6R)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]butyl] 2,2-dimethylpropanoate
PubChem CID10314468
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name[(2R)-2-[(4S,5R,6R)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]butyl] 2,2-dimethylpropanoate
SMILESCCC[C@H]1OC(C)(C)O[C@@H]([C@H](CC)COC(=O)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C19H36O4/c1-9-11-15-13(3)16(23-19(7,8)22-15)14(10-2)12-21-17(20)18(4,5)6/h13-16H,9-12H2,1-8H3/t13-,14-,15-,16-/m1/s1
InChIKeyXRDRRGUDEKAZRB-KLHDSHLOSA-N
XLogP4.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4S,5R,6R)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]butyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-[(4S,5R,6R)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]butyl] 2,2-dimethylpropanoate (CID 10314468) is [(2R)-2-[(4S,5R,6R)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]butyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-[(4S,5R,6R)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]butyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-[(4S,5R,6R)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]butyl] 2,2-dimethylpropanoate is CCC[C@H]1OC(C)(C)O[C@@H]([C@H](CC)COC(=O)C(C)(C)C)[C@@H]1C.
What is the InChIKey of [(2R)-2-[(4S,5R,6R)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]butyl] 2,2-dimethylpropanoate?
The InChIKey is XRDRRGUDEKAZRB-KLHDSHLOSA-N. The full InChI is InChI=1S/C19H36O4/c1-9-11-15-13(3)16(23-19(7,8)22-15)14(10-2)12-21-17(20)18(4,5)6/h13-16H,9-12H2,1-8H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of [(2R)-2-[(4S,5R,6R)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]butyl] 2,2-dimethylpropanoate?
[(2R)-2-[(4S,5R,6R)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]butyl] 2,2-dimethylpropanoate has a molecular weight of 328.49 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4S,5R,6R)-2,2,5-trimethyl-6-propyl-1,3-dioxan-4-yl]butyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10314468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).