[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate

C26H38O16 — CID 101457438

IUPAC[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C26H38O16/c1-13(27)35-11-23(39-17(5)31)25(41-19(7)33)21(37-15(3)29)9-10-22(38-16(4)30)26(42-20(8)34)24(40-18(6)32)12-36-14(2)28/h21-26H,9-12H2,1-8H3/t21-,22-,23-,24-,25+,26+/m1/s1
InChIKeyFHSVSYLWRJYXHM-FAEUJZKVSA-N
MW606.57 g/mol
LogP0.48
Rot. Bonds17

About [(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate

[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate (PubChem CID 101457438) has the molecular formula C26H38O16 and a molecular weight of 606.57 g/mol. Its IUPAC name is [(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
PubChem CID101457438
Molecular FormulaC26H38O16
Molecular Weight606.57 g/mol
Exact Mass606.22
IUPAC Name[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(C)=O
InChIInChI=1S/C26H38O16/c1-13(27)35-11-23(39-17(5)31)25(41-19(7)33)21(37-15(3)29)9-10-22(38-16(4)30)26(42-20(8)34)24(40-18(6)32)12-36-14(2)28/h21-26H,9-12H2,1-8H3/t21-,22-,23-,24-,25+,26+/m1/s1
InChIKeyFHSVSYLWRJYXHM-FAEUJZKVSA-N
XLogP0.48
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.57
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate with MolForge

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Related Compounds

[(2S,3S,4R,5S,6R,7S)-2,3,4,5,6,7,8-heptaacetyloxyoctyl] acetate
CID 10907981
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(3S,4R)-3,4,5-triacetyloxy-2-(1-acetyloxyethoxy)pentyl] acetate
CID 89319583
[(2R,3S,4R)-3,4,5-triacetyloxy-2-methylpentyl] acetate
CID 11723388
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxy-6-methoxyhexyl] acetate
CID 91751656
(2,3,4-triacetyloxy-6-oxohexyl) acetate
CID 559393
(3,4,5,6-tetraacetyloxy-2-hydroxyhexyl) acetate
CID 123857051
[(2R,3R,4S,5R)-2,3,4,5,6,6-hexaacetyloxyhexyl] acetate
CID 2728799
[(2R,3R,4R,5R)-2,3,4,5-tetraacetyloxy-6-ethoxyhexyl] acetate
CID 22212780
(5,6-diacetyloxy-2,3,4-trimethoxyhexyl) acetate
CID 538776

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate?
The IUPAC name of [(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate (CID 101457438) is [(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate.
What is the SMILES notation for [(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate?
The canonical SMILES for [(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](CC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate?
The InChIKey is FHSVSYLWRJYXHM-FAEUJZKVSA-N. The full InChI is InChI=1S/C26H38O16/c1-13(27)35-11-23(39-17(5)31)25(41-19(7)33)21(37-15(3)29)9-10-22(38-16(4)30)26(42-20(8)34)24(40-18(6)32)12-36-14(2)28/h21-26H,9-12H2,1-8H3/t21-,22-,23-,24-,25+,26+/m1/s1.
What are the key properties of [(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate?
[(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate has a molecular weight of 606.57 g/mol, XLogP of 0.48, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,7R,8S,9R)-2,3,4,7,8,9,10-heptaacetyloxydecyl] acetate is sourced from PubChem (CID 101457438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).