[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate

C19H30O10 — CID 90296897

IUPAC[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CC(C)C)OC(C)=O
InChIInChI=1S/C19H30O10/c1-10(2)8-16(26-12(4)21)18(28-14(6)23)19(29-15(7)24)17(27-13(5)22)9-25-11(3)20/h10,16-19H,8-9H2,1-7H3/t16-,17+,18+,19+/m1/s1
InChIKeyMSJGDFRPDNDUGW-XWSJACJDSA-N
MW418.44 g/mol
LogP1.32
Rot. Bonds11

About [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate

[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate (PubChem CID 90296897) has the molecular formula C19H30O10 and a molecular weight of 418.44 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate
PubChem CID90296897
Molecular FormulaC19H30O10
Molecular Weight418.44 g/mol
Exact Mass418.18
IUPAC Name[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CC(C)C)OC(C)=O
InChIInChI=1S/C19H30O10/c1-10(2)8-16(26-12(4)21)18(28-14(6)23)19(29-15(7)24)17(27-13(5)22)9-25-11(3)20/h10,16-19H,8-9H2,1-7H3/t16-,17+,18+,19+/m1/s1
InChIKeyMSJGDFRPDNDUGW-XWSJACJDSA-N
XLogP1.32
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate?
The IUPAC name of [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate (CID 90296897) is [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate.
What is the SMILES notation for [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate?
The canonical SMILES for [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate is CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CC(C)C)OC(C)=O.
What is the InChIKey of [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate?
The InChIKey is MSJGDFRPDNDUGW-XWSJACJDSA-N. The full InChI is InChI=1S/C19H30O10/c1-10(2)8-16(26-12(4)21)18(28-14(6)23)19(29-15(7)24)17(27-13(5)22)9-25-11(3)20/h10,16-19H,8-9H2,1-7H3/t16-,17+,18+,19+/m1/s1.
What are the key properties of [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate?
[(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate has a molecular weight of 418.44 g/mol, XLogP of 1.32, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-2,3,4,5-tetraacetyloxy-7-methyloctyl] acetate is sourced from PubChem (CID 90296897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).