tert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate

C40H74O6S — CID 19796004

IUPACtert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate
SMILESCC(C)C(CSCC(CC(O)C(CC1CCCCC1)C(=O)OC(C)(C)C)C(C)C)CC(O)C(CC1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H74O6S/c1-27(2)31(23-35(41)33(37(43)45-39(5,6)7)21-29-17-13-11-14-18-29)25-47-26-32(28(3)4)24-36(42)34(38(44)46-40(8,9)10)22-30-19-15-12-16-20-30/h27-36,41-42H,11-26H2,1-10H3
InChIKeySYJZDOIOSQIBDY-UHFFFAOYSA-N
MW683.09 g/mol
LogP9.62
Rot. Bonds18

About tert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate

tert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate (PubChem CID 19796004) has the molecular formula C40H74O6S and a molecular weight of 683.09 g/mol. Its IUPAC name is tert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate.

Molecular Properties

Compound Nametert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate
PubChem CID19796004
Molecular FormulaC40H74O6S
Molecular Weight683.09 g/mol
Exact Mass682.52
IUPAC Nametert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate
SMILESCC(C)C(CSCC(CC(O)C(CC1CCCCC1)C(=O)OC(C)(C)C)C(C)C)CC(O)C(CC1CCCCC1)C(=O)OC(C)(C)C
InChIInChI=1S/C40H74O6S/c1-27(2)31(23-35(41)33(37(43)45-39(5,6)7)21-29-17-13-11-14-18-29)25-47-26-32(28(3)4)24-36(42)34(38(44)46-40(8,9)10)22-30-19-15-12-16-20-30/h27-36,41-42H,11-26H2,1-10H3
InChIKeySYJZDOIOSQIBDY-UHFFFAOYSA-N
XLogP9.62
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.09
LogP ≤ 59.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate
CID 13461155
ethyl 2-[(1S,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate
CID 134937583
3-[2,3-Bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid
CID 22418597
tert-butyl (2S,3S,5S)-2-(cyclohexylmethyl)-5-[[(2S,4S,5S)-5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate
CID 22847405
[2-(12-Cyclohexyldodecanoyloxy)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] 12-cyclohexyldodecanoate
CID 54478536
2-[2-[3-[(3S)-3,5-ditert-butyl-4-hydroxycyclohexyl]propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate
CID 71161855
2-[2-[3-(3,5-Ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate
CID 78017859
methyl (2R)-26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate
CID 90114917
methyl 26-acetylsulfanyl-2-[(1R)-1-hydroxy-19-[(1R)-2-[(2S,19S,20S)-19-methoxy-20-methyloctatriacontan-2-yl]cyclopropyl]nonadecyl]hexacosanoate
CID 90114919
2-(Acetylsulfanylmethyl)-3-[4-(cyclohexanecarbonyl)cyclohexyl]oxypropanoic acid
CID 140439021
1-(Tert-butylsulfanylmethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid;methane;methyl 1-(hydroxymethyl)-4-propan-2-ylcyclohexane-1-carboxylate
CID 158695161
1-[11-[2-(3-Cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate
CID 171811949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate?
The IUPAC name of tert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate (CID 19796004) is tert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate.
What is the SMILES notation for tert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate?
The canonical SMILES for tert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate is CC(C)C(CSCC(CC(O)C(CC1CCCCC1)C(=O)OC(C)(C)C)C(C)C)CC(O)C(CC1CCCCC1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate?
The InChIKey is SYJZDOIOSQIBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74O6S/c1-27(2)31(23-35(41)33(37(43)45-39(5,6)7)21-29-17-13-11-14-18-29)25-47-26-32(28(3)4)24-36(42)34(38(44)46-40(8,9)10)22-30-19-15-12-16-20-30/h27-36,41-42H,11-26H2,1-10H3.
What are the key properties of tert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate?
tert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate has a molecular weight of 683.09 g/mol, XLogP of 9.62, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate is sourced from PubChem (CID 19796004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).