(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate

C43H64O10 — CID 20612928

IUPAC(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate
SMILESCc1cc(CCC(=O)OCC(C)(C)C2OCC3(COC(C(C)(C)CCC(=O)OCc4cc(C)c(O)c(C(C)(C)C)c4)OC3)CO2)cc(C(C)(C)C)c1O
InChIInChI=1S/C43H64O10/c1-27-17-29(19-31(35(27)46)39(3,4)5)13-14-33(44)49-22-42(11,12)38-52-25-43(26-53-38)23-50-37(51-24-43)41(9,10)16-15-34(45)48-21-30-18-28(2)36(47)32(20-30)40(6,7)8/h17-20,37-38,46-47H,13-16,21-26H2,1-12H3
InChIKeyQNDWTXCDYGZFQV-UHFFFAOYSA-N
MW740.98 g/mol
LogP8.09
Rot. Bonds12

About (3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate

(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate (PubChem CID 20612928) has the molecular formula C43H64O10 and a molecular weight of 740.98 g/mol. Its IUPAC name is (3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate.

Molecular Properties

Compound Name(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate
PubChem CID20612928
Molecular FormulaC43H64O10
Molecular Weight740.98 g/mol
Exact Mass740.45
IUPAC Name(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate
SMILESCc1cc(CCC(=O)OCC(C)(C)C2OCC3(COC(C(C)(C)CCC(=O)OCc4cc(C)c(O)c(C(C)(C)C)c4)OC3)CO2)cc(C(C)(C)C)c1O
InChIInChI=1S/C43H64O10/c1-27-17-29(19-31(35(27)46)39(3,4)5)13-14-33(44)49-22-42(11,12)38-52-25-43(26-53-38)23-50-37(51-24-43)41(9,10)16-15-34(45)48-21-30-18-28(2)36(47)32(20-30)40(6,7)8/h17-20,37-38,46-47H,13-16,21-26H2,1-12H3
InChIKeyQNDWTXCDYGZFQV-UHFFFAOYSA-N
XLogP8.09
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.98
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 22950620
(3,3-dihydroxy-2,2-dimethylpropyl) 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;[2-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 161471446
[2-[3-[1-[3-(3-tert-butyl-5-methyl-4-prop-2-enoyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 59595674
[2-[3-[1-[3-[3-tert-butyl-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate
CID 139646374
[2-[3-[1-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 118136778
[2-[3-[1-[3-(2-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(2-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 70223273
[2-[9-[1-[3-(3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl]-2-methylpropyl] 3-tert-butyl-5-methyl-4-phenylmethoxycarbonyloxybenzoate
CID 118443352
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2,6-ditert-butylphenol;cumene;[2-[3-[1-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 159689646
[2-(8,10-diphenyl-2,4-dioxa-9-thiaspiro[5.5]undecan-3-yl)-2-methylpropyl] 3-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 59929506
[2-[3-[1-[3-(3,5-dibenzyl-4-hydroxyphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-2-methylpropyl] 3-(3,5-dibenzyl-4-hydroxyphenyl)propanoate
CID 139677363
[2-chloro-2-(1,3-dioxan-2-yl)propyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 58827642
4-(diethoxyphosphorylmethyl)-2,6-dimethylphenol;[2-(1,3-dioxan-2-yl)-2-methylpropyl] 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 91275286

Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate?
The IUPAC name of (3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate (CID 20612928) is (3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate.
What is the SMILES notation for (3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate?
The canonical SMILES for (3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate is Cc1cc(CCC(=O)OCC(C)(C)C2OCC3(COC(C(C)(C)CCC(=O)OCc4cc(C)c(O)c(C(C)(C)C)c4)OC3)CO2)cc(C(C)(C)C)c1O.
What is the InChIKey of (3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate?
The InChIKey is QNDWTXCDYGZFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64O10/c1-27-17-29(19-31(35(27)46)39(3,4)5)13-14-33(44)49-22-42(11,12)38-52-25-43(26-53-38)23-50-37(51-24-43)41(9,10)16-15-34(45)48-21-30-18-28(2)36(47)32(20-30)40(6,7)8/h17-20,37-38,46-47H,13-16,21-26H2,1-12H3.
What are the key properties of (3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate?
(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate has a molecular weight of 740.98 g/mol, XLogP of 8.09, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-4-hydroxy-5-methylphenyl)methyl 4-[3-[1-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]-2-methylpropan-2-yl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]-4-methylpentanoate is sourced from PubChem (CID 20612928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).