methyl 5-acetyloxy-7-[3-(hydroxymethyl)oxan-2-yl]heptanoate

C16H28O6 — CID 57195507

IUPACmethyl 5-acetyloxy-7-[3-(hydroxymethyl)oxan-2-yl]heptanoate
SMILESCOC(=O)CCCC(CCC1OCCCC1CO)OC(C)=O
InChIInChI=1S/C16H28O6/c1-12(18)22-14(6-3-7-16(19)20-2)8-9-15-13(11-17)5-4-10-21-15/h13-15,17H,3-11H2,1-2H3
InChIKeySZQUYTQBLDTJDP-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.83
Rot. Bonds9

About methyl 5-acetyloxy-7-[3-(hydroxymethyl)oxan-2-yl]heptanoate

methyl 5-acetyloxy-7-[3-(hydroxymethyl)oxan-2-yl]heptanoate (PubChem CID 57195507) has the molecular formula C16H28O6 and a molecular weight of 316.39 g/mol. Its IUPAC name is methyl 5-acetyloxy-7-[3-(hydroxymethyl)oxan-2-yl]heptanoate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-7-[3-(hydroxymethyl)oxan-2-yl]heptanoate
PubChem CID57195507
Molecular FormulaC16H28O6
Molecular Weight316.39 g/mol
Exact Mass316.19
IUPAC Namemethyl 5-acetyloxy-7-[3-(hydroxymethyl)oxan-2-yl]heptanoate
SMILESCOC(=O)CCCC(CCC1OCCCC1CO)OC(C)=O
InChIInChI=1S/C16H28O6/c1-12(18)22-14(6-3-7-16(19)20-2)8-9-15-13(11-17)5-4-10-21-15/h13-15,17H,3-11H2,1-2H3
InChIKeySZQUYTQBLDTJDP-UHFFFAOYSA-N
XLogP1.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 121904
(-)-Erythronolide B
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13-Deethyl-6,12-dideoxy-13-methylerythronolide A
CID 193898
Caylobolide A
CID 11093906
Tetrahydro-6-(2-hydroxy-16,19-dimethylhexacosyl)-4-methyl-2H-pyran-2-one
CID 131751120
(3S,4S,6R)-3-Hexyltetrahydro-4-hydroxy-6-undecyl-2H-pyran-2-one
CID 11013671
(3S,5S)-3-(2-hydroxyethyl)-5-[(2R)-2-hydroxypropyl]oxolan-2-one
CID 641678
Penicitide A
CID 139587362
(3R,4S,5R,6S,7S,9R,11R,12S,13R,14R)-4,6,12-trihydroxy-3,5,7,9,11,13-hexamethyl-14-propyl-oxacyclotetradecane-2,10-dione
CID 10408709
Dihydro Mupirocin
CID 445603
Methyl 2-(3-hydroxycyclohexyl)acetate
CID 13071110
2-(2-Ethyloxan-4-yl)acetic acid
CID 22235158

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-7-[3-(hydroxymethyl)oxan-2-yl]heptanoate?
The IUPAC name of methyl 5-acetyloxy-7-[3-(hydroxymethyl)oxan-2-yl]heptanoate (CID 57195507) is methyl 5-acetyloxy-7-[3-(hydroxymethyl)oxan-2-yl]heptanoate.
What is the SMILES notation for methyl 5-acetyloxy-7-[3-(hydroxymethyl)oxan-2-yl]heptanoate?
The canonical SMILES for methyl 5-acetyloxy-7-[3-(hydroxymethyl)oxan-2-yl]heptanoate is COC(=O)CCCC(CCC1OCCCC1CO)OC(C)=O.
What is the InChIKey of methyl 5-acetyloxy-7-[3-(hydroxymethyl)oxan-2-yl]heptanoate?
The InChIKey is SZQUYTQBLDTJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O6/c1-12(18)22-14(6-3-7-16(19)20-2)8-9-15-13(11-17)5-4-10-21-15/h13-15,17H,3-11H2,1-2H3.
What are the key properties of methyl 5-acetyloxy-7-[3-(hydroxymethyl)oxan-2-yl]heptanoate?
methyl 5-acetyloxy-7-[3-(hydroxymethyl)oxan-2-yl]heptanoate has a molecular weight of 316.39 g/mol, XLogP of 1.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-7-[3-(hydroxymethyl)oxan-2-yl]heptanoate is sourced from PubChem (CID 57195507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).