3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate

C30H30O12 — CID 101160732

IUPAC3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate
SMILESCC(=O)OCC#Cc1c(C#CCOC(C)=O)c(COC(C)=O)c(COC(C)=O)c(C#CCOC(C)=O)c1COC(C)=O
InChIInChI=1S/C30H30O12/c1-19(31)37-13-7-10-25-26(11-8-14-38-20(2)32)29(17-41-23(5)35)30(18-42-24(6)36)27(12-9-15-39-21(3)33)28(25)16-40-22(4)34/h13-18H2,1-6H3
InChIKeyLGTZJSDFGCVWPD-UHFFFAOYSA-N
MW582.56 g/mol
LogP1.62
Rot. Bonds9

About 3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate

3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate (PubChem CID 101160732) has the molecular formula C30H30O12 and a molecular weight of 582.56 g/mol. Its IUPAC name is 3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate.

Molecular Properties

Compound Name3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate
PubChem CID101160732
Molecular FormulaC30H30O12
Molecular Weight582.56 g/mol
Exact Mass582.17
IUPAC Name3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate
SMILESCC(=O)OCC#Cc1c(C#CCOC(C)=O)c(COC(C)=O)c(COC(C)=O)c(C#CCOC(C)=O)c1COC(C)=O
InChIInChI=1S/C30H30O12/c1-19(31)37-13-7-10-25-26(11-8-14-38-20(2)32)29(17-41-23(5)35)30(18-42-24(6)36)27(12-9-15-39-21(3)33)28(25)16-40-22(4)34/h13-18H2,1-6H3
InChIKeyLGTZJSDFGCVWPD-UHFFFAOYSA-N
XLogP1.62
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.56
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate?
The IUPAC name of 3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate (CID 101160732) is 3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate.
What is the SMILES notation for 3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate?
The canonical SMILES for 3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate is CC(=O)OCC#Cc1c(C#CCOC(C)=O)c(COC(C)=O)c(COC(C)=O)c(C#CCOC(C)=O)c1COC(C)=O.
What is the InChIKey of 3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate?
The InChIKey is LGTZJSDFGCVWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O12/c1-19(31)37-13-7-10-25-26(11-8-14-38-20(2)32)29(17-41-23(5)35)30(18-42-24(6)36)27(12-9-15-39-21(3)33)28(25)16-40-22(4)34/h13-18H2,1-6H3.
What are the key properties of 3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate?
3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate has a molecular weight of 582.56 g/mol, XLogP of 1.62, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate is sourced from PubChem (CID 101160732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).