2,3,4,5,6,7,8,9-octaacetyloxynonyl acetate

C27H38O18 — CID 539129

IUPAC2,3,4,5,6,7,8,9-octaacetyloxynonyl acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C27H38O18/c1-12(28)37-10-21(39-14(3)30)23(41-16(5)32)25(43-18(7)34)27(45-20(9)36)26(44-19(8)35)24(42-17(6)33)22(40-15(4)31)11-38-13(2)29/h21-27H,10-11H2,1-9H3
InChIKeyBIWHLSPQVDTOCA-UHFFFAOYSA-N
MW650.58 g/mol
LogP-0.37
Rot. Bonds17

About 2,3,4,5,6,7,8,9-octaacetyloxynonyl acetate

2,3,4,5,6,7,8,9-octaacetyloxynonyl acetate (PubChem CID 539129) has the molecular formula C27H38O18 and a molecular weight of 650.58 g/mol. Its IUPAC name is 2,3,4,5,6,7,8,9-octaacetyloxynonyl acetate.

Molecular Properties

Compound Name2,3,4,5,6,7,8,9-octaacetyloxynonyl acetate
PubChem CID539129
Molecular FormulaC27H38O18
Molecular Weight650.58 g/mol
Exact Mass650.21
IUPAC Name2,3,4,5,6,7,8,9-octaacetyloxynonyl acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C27H38O18/c1-12(28)37-10-21(39-14(3)30)23(41-16(5)32)25(43-18(7)34)27(45-20(9)36)26(44-19(8)35)24(42-17(6)33)22(40-15(4)31)11-38-13(2)29/h21-27H,10-11H2,1-9H3
InChIKeyBIWHLSPQVDTOCA-UHFFFAOYSA-N
XLogP-0.37
TPSA236.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.58
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

Perseitol heptaacetate
CID 539123
Sorbitol hexaacetate
CID 9802952
[(2S,3S,4S,5S)-2,5-Diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate
CID 15608077
1,2,3,4,5,6-Hexa-O-acetylhexitol
CID 23613
Mannitol, 1,3,4-tri-O-methyl-, triacetate, D-
CID 22848810
[(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate
CID 132967543
1,2,5-Tri-O-acetyl-3,4,6-tri-O-methylhexitol
CID 539455
1,4,5,6-Tetra-o-acetyl-2,3-di-o-methyl-glucitol
CID 15608020
6-Deoxysorbitol pentaacetate
CID 539115
Mycalol
CID 122223118
[(2S,3R,4S,5S)-5-acetyloxy-2,3,4,6-tetramethoxyhexyl] acetate
CID 162943607
[(2R,3S,4R,5R)-5,6-diacetyloxy-2,3,4-trimethoxyhexyl] acetate
CID 162945052

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8,9-octaacetyloxynonyl acetate?
The IUPAC name of 2,3,4,5,6,7,8,9-octaacetyloxynonyl acetate (CID 539129) is 2,3,4,5,6,7,8,9-octaacetyloxynonyl acetate.
What is the SMILES notation for 2,3,4,5,6,7,8,9-octaacetyloxynonyl acetate?
The canonical SMILES for 2,3,4,5,6,7,8,9-octaacetyloxynonyl acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O.
What is the InChIKey of 2,3,4,5,6,7,8,9-octaacetyloxynonyl acetate?
The InChIKey is BIWHLSPQVDTOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O18/c1-12(28)37-10-21(39-14(3)30)23(41-16(5)32)25(43-18(7)34)27(45-20(9)36)26(44-19(8)35)24(42-17(6)33)22(40-15(4)31)11-38-13(2)29/h21-27H,10-11H2,1-9H3.
What are the key properties of 2,3,4,5,6,7,8,9-octaacetyloxynonyl acetate?
2,3,4,5,6,7,8,9-octaacetyloxynonyl acetate has a molecular weight of 650.58 g/mol, XLogP of -0.37, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7,8,9-octaacetyloxynonyl acetate is sourced from PubChem (CID 539129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).