(4S,5R)-2-ethyl-5-(methoxymethyl)-2,4,5-trimethyloxan-4-ol

C12H24O3 — CID 67891277

IUPAC(4S,5R)-2-ethyl-5-(methoxymethyl)-2,4,5-trimethyloxan-4-ol
SMILESCCC1(C)C[C@](C)(O)[C@](C)(COC)CO1
InChIInChI=1S/C12H24O3/c1-6-11(3)7-12(4,13)10(2,8-14-5)9-15-11/h13H,6-9H2,1-5H3/t10-,11?,12+/m1/s1
InChIKeySCMKDLROBUWIMU-LWALXPGCSA-N
MW216.32 g/mol
LogP1.98
Rot. Bonds3

About (4S,5R)-2-ethyl-5-(methoxymethyl)-2,4,5-trimethyloxan-4-ol

(4S,5R)-2-ethyl-5-(methoxymethyl)-2,4,5-trimethyloxan-4-ol (PubChem CID 67891277) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is (4S,5R)-2-ethyl-5-(methoxymethyl)-2,4,5-trimethyloxan-4-ol.

Molecular Properties

Compound Name(4S,5R)-2-ethyl-5-(methoxymethyl)-2,4,5-trimethyloxan-4-ol
PubChem CID67891277
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name(4S,5R)-2-ethyl-5-(methoxymethyl)-2,4,5-trimethyloxan-4-ol
SMILESCCC1(C)C[C@](C)(O)[C@](C)(COC)CO1
InChIInChI=1S/C12H24O3/c1-6-11(3)7-12(4,13)10(2,8-14-5)9-15-11/h13H,6-9H2,1-5H3/t10-,11?,12+/m1/s1
InChIKeySCMKDLROBUWIMU-LWALXPGCSA-N
XLogP1.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-ethyl-5-(methoxymethyl)-2,4,5-trimethyloxan-4-ol?
The IUPAC name of (4S,5R)-2-ethyl-5-(methoxymethyl)-2,4,5-trimethyloxan-4-ol (CID 67891277) is (4S,5R)-2-ethyl-5-(methoxymethyl)-2,4,5-trimethyloxan-4-ol.
What is the SMILES notation for (4S,5R)-2-ethyl-5-(methoxymethyl)-2,4,5-trimethyloxan-4-ol?
The canonical SMILES for (4S,5R)-2-ethyl-5-(methoxymethyl)-2,4,5-trimethyloxan-4-ol is CCC1(C)C[C@](C)(O)[C@](C)(COC)CO1.
What is the InChIKey of (4S,5R)-2-ethyl-5-(methoxymethyl)-2,4,5-trimethyloxan-4-ol?
The InChIKey is SCMKDLROBUWIMU-LWALXPGCSA-N. The full InChI is InChI=1S/C12H24O3/c1-6-11(3)7-12(4,13)10(2,8-14-5)9-15-11/h13H,6-9H2,1-5H3/t10-,11?,12+/m1/s1.
What are the key properties of (4S,5R)-2-ethyl-5-(methoxymethyl)-2,4,5-trimethyloxan-4-ol?
(4S,5R)-2-ethyl-5-(methoxymethyl)-2,4,5-trimethyloxan-4-ol has a molecular weight of 216.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-ethyl-5-(methoxymethyl)-2,4,5-trimethyloxan-4-ol is sourced from PubChem (CID 67891277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).