3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol

C40H82O8S3 — CID 170100105

IUPAC3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol
SMILESCC(C)(COCC(COC(C)(C)CCO)(COC(C)(C)CCOC(C)(C)CCS)COC(C)(C)CCOC(C)(C)CCS)COC(C)(C)CCS
InChIInChI=1S/C40H82O8S3/c1-33(2,28-45-39(13,14)20-26-51)27-42-29-40(30-46-34(3,4)15-21-41,31-47-35(5,6)16-22-43-37(9,10)18-24-49)32-48-36(7,8)17-23-44-38(11,12)19-25-50/h41,49-51H,15-32H2,1-14H3
InChIKeySRJKMZGJPSWDEQ-UHFFFAOYSA-N
MW787.29 g/mol
LogP8.91
Rot. Bonds32

About 3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol

3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol (PubChem CID 170100105) has the molecular formula C40H82O8S3 and a molecular weight of 787.29 g/mol. Its IUPAC name is 3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol
PubChem CID170100105
Molecular FormulaC40H82O8S3
Molecular Weight787.29 g/mol
Exact Mass786.52
IUPAC Name3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol
SMILESCC(C)(COCC(COC(C)(C)CCO)(COC(C)(C)CCOC(C)(C)CCS)COC(C)(C)CCOC(C)(C)CCS)COC(C)(C)CCS
InChIInChI=1S/C40H82O8S3/c1-33(2,28-45-39(13,14)20-26-51)27-42-29-40(30-46-34(3,4)15-21-41,31-47-35(5,6)16-22-43-37(9,10)18-24-49)32-48-36(7,8)17-23-44-38(11,12)19-25-50/h41,49-51H,15-32H2,1-14H3
InChIKeySRJKMZGJPSWDEQ-UHFFFAOYSA-N
XLogP8.91
TPSA84.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.29
LogP ≤ 58.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

3-methyl-3-(3-methyl-3-sulfanylbutoxy)butane-1-thiol
CID 134415804
3-[3-[2-hydroxy-3-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxypropoxy]-3-methylbutoxy]-3-methylbutan-1-ol
CID 121265139
2-[2-[[4-(5-amino-2-methylpentan-2-yl)oxy-2-methylbutan-2-yl]oxymethyl]-3-[1-(5-amino-2-methylpentan-2-yl)oxy-2-methylpropan-2-yl]oxy-2-[[1-(5-amino-2-methylpentan-2-yl)oxy-2-methylpropan-2-yl]oxymethyl]propoxy]-2-methylpropan-1-ol
CID 174354791
2-[3-[2-(2,2-dimethylbutoxy)-2-methylpropoxy]-3-methylbutoxy]-2-methylpropan-1-ol
CID 90360547
2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethanethiol
CID 155178401
4-methyl-4-[3-methyl-3-(3-sulfanylpropoxy)butoxy]pentane-1-thiol
CID 87919803
4-[2-(4-hydroxy-2-methylbutan-2-yl)oxyethyl-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethyl]amino]-2-methylbutan-2-ol
CID 121263970
2-[3-[3-(2-hydroxyethoxy)-2-methyl-2-sulfanylpropoxy]-2,2-dimethylpropoxy]ethanol
CID 135302058
4-(3-methoxy-3-methylbutoxy)-4-methylpentan-1-ol
CID 170009716
3-methyl-3-[[4-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxy-6-[2-methyl-4-(2-methylpentan-2-yloxy)butan-2-yl]oxy-1,3,5,2,4,6-trioxatriborinan-2-yl]oxy]butan-1-ol
CID 174134115
4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol
CID 123708983
3-(methoxymethoxy)-3-methylbutan-1-ol
CID 55264350

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol?
The IUPAC name of 3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol (CID 170100105) is 3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol?
The canonical SMILES for 3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol is CC(C)(COCC(COC(C)(C)CCO)(COC(C)(C)CCOC(C)(C)CCS)COC(C)(C)CCOC(C)(C)CCS)COC(C)(C)CCS.
What is the InChIKey of 3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol?
The InChIKey is SRJKMZGJPSWDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H82O8S3/c1-33(2,28-45-39(13,14)20-26-51)27-42-29-40(30-46-34(3,4)15-21-41,31-47-35(5,6)16-22-43-37(9,10)18-24-49)32-48-36(7,8)17-23-44-38(11,12)19-25-50/h41,49-51H,15-32H2,1-14H3.
What are the key properties of 3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol?
3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol has a molecular weight of 787.29 g/mol, XLogP of 8.91, 32 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2,2-dimethyl-3-(2-methyl-4-sulfanylbutan-2-yl)oxypropoxy]methyl]-3-[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxy-2-[[2-methyl-4-(2-methyl-4-sulfanylbutan-2-yl)oxybutan-2-yl]oxymethyl]propoxy]-3-methylbutan-1-ol is sourced from PubChem (CID 170100105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).