methyl 2,4,5-trimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate

C16H30O3 — CID 59967429

IUPACmethyl 2,4,5-trimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate
SMILESCC[C@@H](C)[C@@H](C)C1OC(C)(C(=O)OC)CC(C)C1C
InChIInChI=1S/C16H30O3/c1-8-10(2)12(4)14-13(5)11(3)9-16(6,19-14)15(17)18-7/h10-14H,8-9H2,1-7H3/t10-,11?,12-,13?,14?,16?/m1/s1
InChIKeyPDMQFRVVLFXPIT-NKKQYQKOSA-N
MW270.41 g/mol
LogP3.66
Rot. Bonds4

About methyl 2,4,5-trimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate

methyl 2,4,5-trimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate (PubChem CID 59967429) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is methyl 2,4,5-trimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2,4,5-trimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate
PubChem CID59967429
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Namemethyl 2,4,5-trimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate
SMILESCC[C@@H](C)[C@@H](C)C1OC(C)(C(=O)OC)CC(C)C1C
InChIInChI=1S/C16H30O3/c1-8-10(2)12(4)14-13(5)11(3)9-16(6,19-14)15(17)18-7/h10-14H,8-9H2,1-7H3/t10-,11?,12-,13?,14?,16?/m1/s1
InChIKeyPDMQFRVVLFXPIT-NKKQYQKOSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4,5-trimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate?
The IUPAC name of methyl 2,4,5-trimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate (CID 59967429) is methyl 2,4,5-trimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate.
What is the SMILES notation for methyl 2,4,5-trimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate?
The canonical SMILES for methyl 2,4,5-trimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate is CC[C@@H](C)[C@@H](C)C1OC(C)(C(=O)OC)CC(C)C1C.
What is the InChIKey of methyl 2,4,5-trimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate?
The InChIKey is PDMQFRVVLFXPIT-NKKQYQKOSA-N. The full InChI is InChI=1S/C16H30O3/c1-8-10(2)12(4)14-13(5)11(3)9-16(6,19-14)15(17)18-7/h10-14H,8-9H2,1-7H3/t10-,11?,12-,13?,14?,16?/m1/s1.
What are the key properties of methyl 2,4,5-trimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate?
methyl 2,4,5-trimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate has a molecular weight of 270.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,5-trimethyl-6-[(2R,3R)-3-methylpentan-2-yl]oxane-2-carboxylate is sourced from PubChem (CID 59967429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).