1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate

C23H36O12 — CID 59944808

IUPAC1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate
SMILESCOC(=O)CC(C(=O)OC)C(CC(=O)OCC(C)(C)C1OCC2(COC(C)OC2)CO1)C(=O)OC
InChIInChI=1S/C23H36O12/c1-14-31-10-23(11-32-14)12-34-21(35-13-23)22(2,3)9-33-18(25)8-16(20(27)30-6)15(19(26)29-5)7-17(24)28-4/h14-16,21H,7-13H2,1-6H3
InChIKeyBQTSHLBZRGHDJG-UHFFFAOYSA-N
MW504.53 g/mol
LogP0.84
Rot. Bonds10

About 1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate

1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate (PubChem CID 59944808) has the molecular formula C23H36O12 and a molecular weight of 504.53 g/mol. Its IUPAC name is 1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Name1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate
PubChem CID59944808
Molecular FormulaC23H36O12
Molecular Weight504.53 g/mol
Exact Mass504.22
IUPAC Name1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate
SMILESCOC(=O)CC(C(=O)OC)C(CC(=O)OCC(C)(C)C1OCC2(COC(C)OC2)CO1)C(=O)OC
InChIInChI=1S/C23H36O12/c1-14-31-10-23(11-32-14)12-34-21(35-13-23)22(2,3)9-33-18(25)8-16(20(27)30-6)15(19(26)29-5)7-17(24)28-4/h14-16,21H,7-13H2,1-6H3
InChIKeyBQTSHLBZRGHDJG-UHFFFAOYSA-N
XLogP0.84
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.53
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate?
The IUPAC name of 1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate (CID 59944808) is 1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate.
What is the SMILES notation for 1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate?
The canonical SMILES for 1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate is COC(=O)CC(C(=O)OC)C(CC(=O)OCC(C)(C)C1OCC2(COC(C)OC2)CO1)C(=O)OC.
What is the InChIKey of 1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate?
The InChIKey is BQTSHLBZRGHDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O12/c1-14-31-10-23(11-32-14)12-34-21(35-13-23)22(2,3)9-33-18(25)8-16(20(27)30-6)15(19(26)29-5)7-17(24)28-4/h14-16,21H,7-13H2,1-6H3.
What are the key properties of 1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate?
1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate has a molecular weight of 504.53 g/mol, XLogP of 0.84, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O,3-O-trimethyl 4-O-[2-methyl-2-(9-methyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)propyl] butane-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 59944808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).