bis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol

C52H96O8 — CID 159752258

IUPACbis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol
SMILESC=C(C)[C@@](C)(O)C(C)(C)[C@](C)(O)C(=C)C.C=C(C)[C@](C)(O)C(C)(C)[C@@](C)(O)C(=C)C.C=C(C)[C@](C)(O)C(C)(C)[C@](C)(O)C(=C)C.C=C(C)[C@](C)(O)C(C)(C)[C@](C)(O)C(=C)C
InChIInChI=1S/4C13H24O2/c4*1-9(2)12(7,14)11(5,6)13(8,15)10(3)4/h4*14-15H,1,3H2,2,4-8H3/t2*12-,13+;2*12-,13-/m..10/s1
InChIKeyNDUJGJMXQNXIIV-DTDPMVMCSA-N
MW849.33 g/mol
LogP10.67
Rot. Bonds16

About bis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol

bis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol (PubChem CID 159752258) has the molecular formula C52H96O8 and a molecular weight of 849.33 g/mol. Its IUPAC name is bis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol.

Molecular Properties

Compound Namebis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol
PubChem CID159752258
Molecular FormulaC52H96O8
Molecular Weight849.33 g/mol
Exact Mass848.71
IUPAC Namebis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol
SMILESC=C(C)[C@@](C)(O)C(C)(C)[C@](C)(O)C(=C)C.C=C(C)[C@](C)(O)C(C)(C)[C@@](C)(O)C(=C)C.C=C(C)[C@](C)(O)C(C)(C)[C@](C)(O)C(=C)C.C=C(C)[C@](C)(O)C(C)(C)[C@](C)(O)C(=C)C
InChIInChI=1S/4C13H24O2/c4*1-9(2)12(7,14)11(5,6)13(8,15)10(3)4/h4*14-15H,1,3H2,2,4-8H3/t2*12-,13+;2*12-,13-/m..10/s1
InChIKeyNDUJGJMXQNXIIV-DTDPMVMCSA-N
XLogP10.67
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.33
LogP ≤ 510.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol?
The IUPAC name of bis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol (CID 159752258) is bis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol.
What is the SMILES notation for bis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol?
The canonical SMILES for bis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol is C=C(C)[C@@](C)(O)C(C)(C)[C@](C)(O)C(=C)C.C=C(C)[C@](C)(O)C(C)(C)[C@@](C)(O)C(=C)C.C=C(C)[C@](C)(O)C(C)(C)[C@](C)(O)C(=C)C.C=C(C)[C@](C)(O)C(C)(C)[C@](C)(O)C(=C)C.
What is the InChIKey of bis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol?
The InChIKey is NDUJGJMXQNXIIV-DTDPMVMCSA-N. The full InChI is InChI=1S/4C13H24O2/c4*1-9(2)12(7,14)11(5,6)13(8,15)10(3)4/h4*14-15H,1,3H2,2,4-8H3/t2*12-,13+;2*12-,13-/m..10/s1.
What are the key properties of bis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol?
bis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol has a molecular weight of 849.33 g/mol, XLogP of 10.67, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3S,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol);(3R,5R)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol;(3S,5S)-2,3,4,4,5,6-hexamethylhepta-1,6-diene-3,5-diol is sourced from PubChem (CID 159752258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).