[2,3,4,5,6,7,8-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate

C27H38O18 — CID 14540190

IUPAC[2,3,4,5,6,7,8-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C27H38O18/c1-13(28)37-10-22(40-16(4)31)24(42-18(6)33)26(44-20(8)35)27(45-21(9)36,12-39-15(3)30)25(43-19(7)34)23(41-17(5)32)11-38-14(2)29/h22-26H,10-12H2,1-9H3
InChIKeyUULWAYGYEQIWDW-UHFFFAOYSA-N
MW650.58 g/mol
LogP-0.36
Rot. Bonds17

About [2,3,4,5,6,7,8-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate

[2,3,4,5,6,7,8-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate (PubChem CID 14540190) 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-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate.

Molecular Properties

Compound Name[2,3,4,5,6,7,8-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate
PubChem CID14540190
Molecular FormulaC27H38O18
Molecular Weight650.58 g/mol
Exact Mass650.21
IUPAC Name[2,3,4,5,6,7,8-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C27H38O18/c1-13(28)37-10-22(40-16(4)31)24(42-18(6)33)26(44-20(8)35)27(45-21(9)36,12-39-15(3)30)25(43-19(7)34)23(41-17(5)32)11-38-14(2)29/h22-26H,10-12H2,1-9H3
InChIKeyUULWAYGYEQIWDW-UHFFFAOYSA-N
XLogP-0.36
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 ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [2,3,4,5,6,7,8-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7,11,15-Tetramethylhexadecane-1,2,3-triol triacetate
CID 101588518
[3,4,5-Triacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 58743771
[(2R)-4,5,6-triacetyloxy-2-fluoro-7-methoxy-3-methyloctyl] acetate
CID 166912396
[(1S,2S,3R,4R)-2,3,4-triacetyloxycyclooctyl]methyl acetate
CID 91063704
[(1S,3R,4S,7R,10R)-4,10-diacetyloxy-1,9,9-trimethyl-2,8-dioxabicyclo[5.5.0]dodecan-3-yl]methyl acetate
CID 102511853
(1s*,2r*,3s*,4s*)-2,3,4-Triacetoxycyclooctan-1-ylmethyl acetate
CID 139060292
1,3,5,6-Heptanetetrol, 2-methyl-, tetraacetate
CID 538194
1,3,5,7,11,13-Hexaacetoxy-2,6,10-trimethyltridecane
CID 538926
Nonaacetyl-d-lyxo-d-manno-nonitol
CID 539129
Galactitol, pentaacetyl-1-O-nonyl-
CID 540375
Octaacetyl-d-gala-l-ido-octitol
CID 541264
(3,5,7,9,11,13,15,17,19-Nonaacetyloxy-8,10,14,16,18-pentamethylnonadecyl) acetate
CID 21677130

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5,6,7,8-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate?
The IUPAC name of [2,3,4,5,6,7,8-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate (CID 14540190) is [2,3,4,5,6,7,8-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate.
What is the SMILES notation for [2,3,4,5,6,7,8-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate?
The canonical SMILES for [2,3,4,5,6,7,8-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)(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-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate?
The InChIKey is UULWAYGYEQIWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O18/c1-13(28)37-10-22(40-16(4)31)24(42-18(6)33)26(44-20(8)35)27(45-21(9)36,12-39-15(3)30)25(43-19(7)34)23(41-17(5)32)11-38-14(2)29/h22-26H,10-12H2,1-9H3.
What are the key properties of [2,3,4,5,6,7,8-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate?
[2,3,4,5,6,7,8-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate has a molecular weight of 650.58 g/mol, XLogP of -0.36, 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-heptaacetyloxy-5-(acetyloxymethyl)octyl] acetate is sourced from PubChem (CID 14540190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).