methyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate

C10H18O3 — CID 134981392

IUPACmethyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)CCOC1(C)C
InChIInChI=1S/C10H18O3/c1-7-5-6-13-10(2,3)8(7)9(11)12-4/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyBYCGNKULEPTYDQ-HTQZYQBOSA-N
MW186.25 g/mol
LogP1.61
Rot. Bonds1

About methyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate

methyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate (PubChem CID 134981392) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is methyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate
PubChem CID134981392
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Namemethyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)CCOC1(C)C
InChIInChI=1S/C10H18O3/c1-7-5-6-13-10(2,3)8(7)9(11)12-4/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1
InChIKeyBYCGNKULEPTYDQ-HTQZYQBOSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 2-oxooxane-3-carboxylate
CID 10262184
Ethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate
CID 22913173
2,2-Dimethyl-4-ethoxycarbonylmethyltetrahydropyran
CID 12652757
methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate
CID 14417467
tert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate
CID 134861767
Ethyl 2-(2,2-dimethyloxan-4-yl)propanoate
CID 135038837
Dimethyl 2-(2,2-dimethyl-6-oxooxan-4-yl)propanedioate
CID 228443
methyl 2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)acetate
CID 3766643
Methyl 4-methyloxane-3-carboxylate
CID 14417474
methyl (3R,4R)-4-methyloxane-3-carboxylate
CID 14417476
Ethyl 6,6-dimethyl-2-oxooxane-3-carboxylate
CID 18996493
5-O-methyl 1-O-(4-methyl-2-oxooxan-4-yl) 4-ethyl-2,2-dimethylpentanedioate
CID 20675709

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate?
The IUPAC name of methyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate (CID 134981392) is methyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate is COC(=O)[C@H]1[C@H](C)CCOC1(C)C.
What is the InChIKey of methyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate?
The InChIKey is BYCGNKULEPTYDQ-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H18O3/c1-7-5-6-13-10(2,3)8(7)9(11)12-4/h7-8H,5-6H2,1-4H3/t7-,8-/m1/s1.
What are the key properties of methyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate?
methyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate has a molecular weight of 186.25 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-2,2,4-trimethyloxane-3-carboxylate is sourced from PubChem (CID 134981392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).