hydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane

C38H72O7S — CID 145013155

IUPAChydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane
SMILESCC(C)C.CC(C)CCCOC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1.COC(C)(C)C.CSO
InChIInChI=1S/C28H46O5.C5H12O.C4H10.CH4OS/c1-19(2)13-12-16-31-23(29)15-14-20-17-21(26(3,4)5)24(22(18-20)27(6,7)8)32-25(30)33-28(9,10)11;1-5(2,3)6-4;1-4(2)3;1-3-2/h17-19H,12-16H2,1-11H3;1-4H3;4H,1-3H3;2H,1H3
InChIKeyBHHWGXWQGKKZLA-UHFFFAOYSA-N
MW673.05 g/mol
LogP11.42
Rot. Bonds8

About hydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane

hydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane (PubChem CID 145013155) has the molecular formula C38H72O7S and a molecular weight of 673.05 g/mol. Its IUPAC name is hydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane.

Molecular Properties

Compound Namehydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane
PubChem CID145013155
Molecular FormulaC38H72O7S
Molecular Weight673.05 g/mol
Exact Mass672.50
IUPAC Namehydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane
SMILESCC(C)C.CC(C)CCCOC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1.COC(C)(C)C.CSO
InChIInChI=1S/C28H46O5.C5H12O.C4H10.CH4OS/c1-19(2)13-12-16-31-23(29)15-14-20-17-21(26(3,4)5)24(22(18-20)27(6,7)8)32-25(30)33-28(9,10)11;1-5(2,3)6-4;1-4(2)3;1-3-2/h17-19H,12-16H2,1-11H3;1-4H3;4H,1-3H3;2H,1H3
InChIKeyBHHWGXWQGKKZLA-UHFFFAOYSA-N
XLogP11.42
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.05
LogP ≤ 511.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methylpentyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 54074371
[2,3,4,5,6-pentakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]cyclohexyl] 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 118907163
2-[2-[bis[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl-[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2,3,4,5-tetrakis[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]pentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 159688861
2-[2-[bis[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl-[2-[3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]ethyl]amino]ethyl 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;[4-[3,5-bis[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2,6-ditert-butylphenyl] tert-butyl carbonate
CID 159496519
[2-[4-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxobutoxy]-3-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxy]-2-[3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyloxymethyl]propyl] 3-[3-tert-butyl-5-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 135194048
tert-butyl [2,6-ditert-butyl-4-[3-[[10-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-8-oxodecyl]amino]-3-oxopropyl]phenyl] carbonate
CID 158061096
4,6,8-tris[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 129150098
[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
(4-tert-butyl-3-methylphenyl) 3-[3-tert-butyl-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate
CID 118443347
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
3-bromopropyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 172554601
octadecyl 3-[3,5-ditert-butyl-4-(9H-fluoren-9-ylmethoxycarbonyloxy)phenyl]propanoate
CID 118443353

Frequently Asked Questions

What is the IUPAC name of hydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane?
The IUPAC name of hydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane (CID 145013155) is hydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane.
What is the SMILES notation for hydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane?
The canonical SMILES for hydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane is CC(C)C.CC(C)CCCOC(=O)CCc1cc(C(C)(C)C)c(OC(=O)OC(C)(C)C)c(C(C)(C)C)c1.COC(C)(C)C.CSO.
What is the InChIKey of hydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane?
The InChIKey is BHHWGXWQGKKZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O5.C5H12O.C4H10.CH4OS/c1-19(2)13-12-16-31-23(29)15-14-20-17-21(26(3,4)5)24(22(18-20)27(6,7)8)32-25(30)33-28(9,10)11;1-5(2,3)6-4;1-4(2)3;1-3-2/h17-19H,12-16H2,1-11H3;1-4H3;4H,1-3H3;2H,1H3.
What are the key properties of hydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane?
hydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane has a molecular weight of 673.05 g/mol, XLogP of 11.42, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxysulfanylmethane;2-methoxy-2-methylpropane;4-methylpentyl 3-[3,5-ditert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoate;2-methylpropane is sourced from PubChem (CID 145013155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).