(2S,4S,5S)-2-(heptoxymethyl)-4-methoxy-5-methyloxane

C15H30O3 — CID 57061456

IUPAC(2S,4S,5S)-2-(heptoxymethyl)-4-methoxy-5-methyloxane
SMILESCCCCCCCOC[C@@H]1C[C@H](OC)[C@@H](C)CO1
InChIInChI=1S/C15H30O3/c1-4-5-6-7-8-9-17-12-14-10-15(16-3)13(2)11-18-14/h13-15H,4-12H2,1-3H3/t13-,14-,15-/m0/s1
InChIKeyOVKFKQHSAPRHKG-KKUMJFAQSA-N
MW258.40 g/mol
LogP3.41
Rot. Bonds9

About (2S,4S,5S)-2-(heptoxymethyl)-4-methoxy-5-methyloxane

(2S,4S,5S)-2-(heptoxymethyl)-4-methoxy-5-methyloxane (PubChem CID 57061456) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is (2S,4S,5S)-2-(heptoxymethyl)-4-methoxy-5-methyloxane.

Molecular Properties

Compound Name(2S,4S,5S)-2-(heptoxymethyl)-4-methoxy-5-methyloxane
PubChem CID57061456
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Name(2S,4S,5S)-2-(heptoxymethyl)-4-methoxy-5-methyloxane
SMILESCCCCCCCOC[C@@H]1C[C@H](OC)[C@@H](C)CO1
InChIInChI=1S/C15H30O3/c1-4-5-6-7-8-9-17-12-14-10-15(16-3)13(2)11-18-14/h13-15H,4-12H2,1-3H3/t13-,14-,15-/m0/s1
InChIKeyOVKFKQHSAPRHKG-KKUMJFAQSA-N
XLogP3.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R)-4-(2-fluoroethoxy)-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane
CID 58061995
(2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane
CID 60138928
(2R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane
CID 60138954
(2R,3R,4S,5R)-4-fluoro-3-methoxy-2-(methoxymethyl)-5-methyloxane
CID 67501840
4-Fluoro-3-methoxy-2-(methoxymethyl)-5-methyloxane
CID 77304266
(2R,3R,4S,5R)-4-fluoro-5-methyl-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-yloxymethyl)oxane
CID 89707817
3-Ethoxy-4-fluoro-2-(methoxymethyl)-5-methyloxane
CID 90768889
(2R,3R,4S,5R)-4-fluoro-3-methoxy-5-methyl-2-(propan-2-yloxymethyl)oxane
CID 169976674
2-Ethylenedioxy-5-methylheptane
CID 129811787
3,4-Dimethoxy-2-(2-methoxypropan-2-yl)-6-methyloxane
CID 134854835
4-Methyl-2-(3-methyloxiran-2-yl)oxane
CID 138963035
5-Ethyl-2-(methoxymethyl)-3,6-dimethyloxan-4-ol
CID 18343519

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-2-(heptoxymethyl)-4-methoxy-5-methyloxane?
The IUPAC name of (2S,4S,5S)-2-(heptoxymethyl)-4-methoxy-5-methyloxane (CID 57061456) is (2S,4S,5S)-2-(heptoxymethyl)-4-methoxy-5-methyloxane.
What is the SMILES notation for (2S,4S,5S)-2-(heptoxymethyl)-4-methoxy-5-methyloxane?
The canonical SMILES for (2S,4S,5S)-2-(heptoxymethyl)-4-methoxy-5-methyloxane is CCCCCCCOC[C@@H]1C[C@H](OC)[C@@H](C)CO1.
What is the InChIKey of (2S,4S,5S)-2-(heptoxymethyl)-4-methoxy-5-methyloxane?
The InChIKey is OVKFKQHSAPRHKG-KKUMJFAQSA-N. The full InChI is InChI=1S/C15H30O3/c1-4-5-6-7-8-9-17-12-14-10-15(16-3)13(2)11-18-14/h13-15H,4-12H2,1-3H3/t13-,14-,15-/m0/s1.
What are the key properties of (2S,4S,5S)-2-(heptoxymethyl)-4-methoxy-5-methyloxane?
(2S,4S,5S)-2-(heptoxymethyl)-4-methoxy-5-methyloxane has a molecular weight of 258.40 g/mol, XLogP of 3.41, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-2-(heptoxymethyl)-4-methoxy-5-methyloxane is sourced from PubChem (CID 57061456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).