[(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate

C15H25FO7 — CID 174020740

IUPAC[(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate
SMILESCOC[C@H](F)C(C)C(OC(C)=O)C(OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C15H25FO7/c1-8(13(16)7-20-6)14(22-11(4)18)15(23-12(5)19)9(2)21-10(3)17/h8-9,13-15H,7H2,1-6H3/t8?,9-,13-,14?,15?/m0/s1
InChIKeyDKXXUBAMOOZCGD-ZSLOWUQCSA-N
MW336.36 g/mol
LogP1.42
Rot. Bonds9

About [(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate

[(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate (PubChem CID 174020740) has the molecular formula C15H25FO7 and a molecular weight of 336.36 g/mol. Its IUPAC name is [(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate
PubChem CID174020740
Molecular FormulaC15H25FO7
Molecular Weight336.36 g/mol
Exact Mass336.16
IUPAC Name[(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate
SMILESCOC[C@H](F)C(C)C(OC(C)=O)C(OC(C)=O)[C@H](C)OC(C)=O
InChIInChI=1S/C15H25FO7/c1-8(13(16)7-20-6)14(22-11(4)18)15(23-12(5)19)9(2)21-10(3)17/h8-9,13-15H,7H2,1-6H3/t8?,9-,13-,14?,15?/m0/s1
InChIKeyDKXXUBAMOOZCGD-ZSLOWUQCSA-N
XLogP1.42
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate?
The IUPAC name of [(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate (CID 174020740) is [(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate.
What is the SMILES notation for [(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate?
The canonical SMILES for [(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate is COC[C@H](F)C(C)C(OC(C)=O)C(OC(C)=O)[C@H](C)OC(C)=O.
What is the InChIKey of [(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate?
The InChIKey is DKXXUBAMOOZCGD-ZSLOWUQCSA-N. The full InChI is InChI=1S/C15H25FO7/c1-8(13(16)7-20-6)14(22-11(4)18)15(23-12(5)19)9(2)21-10(3)17/h8-9,13-15H,7H2,1-6H3/t8?,9-,13-,14?,15?/m0/s1.
What are the key properties of [(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate?
[(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate has a molecular weight of 336.36 g/mol, XLogP of 1.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-3,4-diacetyloxy-6-fluoro-7-methoxy-5-methylheptan-2-yl] acetate is sourced from PubChem (CID 174020740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).