[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate

C51H72O10 — CID 91327054

IUPAC[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate
SMILESCCC(=O)OCC(CC(C)(C)C1C(=O)CC2(CC1=O)CC(=O)C(C(C)(C)CC(COC(=O)CC)c1cc(C)c(O)c(C(C)(C)C)c1)C(=O)C2)c1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C51H72O10/c1-15-41(56)60-27-33(31-17-29(3)45(58)35(19-31)47(5,6)7)21-49(11,12)43-37(52)23-51(24-38(43)53)25-39(54)44(40(55)26-51)50(13,14)22-34(28-61-42(57)16-2)32-18-30(4)46(59)36(20-32)48(8,9)10/h17-20,33-34,43-44,58-59H,15-16,21-28H2,1-14H3
InChIKeyIPKJGNDCWUEOFY-UHFFFAOYSA-N
MW845.13 g/mol
LogP10.00
Rot. Bonds14

About [2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate

[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate (PubChem CID 91327054) has the molecular formula C51H72O10 and a molecular weight of 845.13 g/mol. Its IUPAC name is [2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate.

Molecular Properties

Compound Name[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate
PubChem CID91327054
Molecular FormulaC51H72O10
Molecular Weight845.13 g/mol
Exact Mass844.51
IUPAC Name[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate
SMILESCCC(=O)OCC(CC(C)(C)C1C(=O)CC2(CC1=O)CC(=O)C(C(C)(C)CC(COC(=O)CC)c1cc(C)c(O)c(C(C)(C)C)c1)C(=O)C2)c1cc(C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C51H72O10/c1-15-41(56)60-27-33(31-17-29(3)45(58)35(19-31)47(5,6)7)21-49(11,12)43-37(52)23-51(24-38(43)53)25-39(54)44(40(55)26-51)50(13,14)22-34(28-61-42(57)16-2)32-18-30(4)46(59)36(20-32)48(8,9)10/h17-20,33-34,43-44,58-59H,15-16,21-28H2,1-14H3
InChIKeyIPKJGNDCWUEOFY-UHFFFAOYSA-N
XLogP10.00
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.13
LogP ≤ 510.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate?
The IUPAC name of [2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate (CID 91327054) is [2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate.
What is the SMILES notation for [2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate?
The canonical SMILES for [2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate is CCC(=O)OCC(CC(C)(C)C1C(=O)CC2(CC1=O)CC(=O)C(C(C)(C)CC(COC(=O)CC)c1cc(C)c(O)c(C(C)(C)C)c1)C(=O)C2)c1cc(C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate?
The InChIKey is IPKJGNDCWUEOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H72O10/c1-15-41(56)60-27-33(31-17-29(3)45(58)35(19-31)47(5,6)7)21-49(11,12)43-37(52)23-51(24-38(43)53)25-39(54)44(40(55)26-51)50(13,14)22-34(28-61-42(57)16-2)32-18-30(4)46(59)36(20-32)48(8,9)10/h17-20,33-34,43-44,58-59H,15-16,21-28H2,1-14H3.
What are the key properties of [2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate?
[2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate has a molecular weight of 845.13 g/mol, XLogP of 10.00, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-4-[3-[4-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-methyl-5-propanoyloxypentan-2-yl]-2,4,8,10-tetraoxospiro[5.5]undecan-9-yl]-4-methylpentyl] propanoate is sourced from PubChem (CID 91327054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).