methane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol

C36H58F4O5S2 — CID 161425721

IUPACmethane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol
SMILESC.C=C[C@H](C)C(C)[C@H](C)[C@@H](C)CCc1ccccc1.C=C[C@H](C)C(C)[C@H](C)[C@@H](O)CCc1ccccc1.FF.FF.O=S=O.O=S=O
InChIInChI=1S/C18H28.C17H26O.CH4.2F2.2O2S/c1-6-14(2)16(4)17(5)15(3)12-13-18-10-8-7-9-11-18;1-5-13(2)14(3)15(4)17(18)12-11-16-9-7-6-8-10-16;;2*1-2;2*1-3-2/h6-11,14-17H,1,12-13H2,2-5H3;5-10,13-15,17-18H,1,11-12H2,2-4H3;1H4;;;;/t14-,15-,16?,17+;13-,14?,15-,17-;;;;;/m00...../s1
InChIKeyVXIHERWQXPETLW-YNYVVZAYSA-N
MW710.98 g/mol
LogP10.40
Rot. Bonds14

About methane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol

methane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol (PubChem CID 161425721) has the molecular formula C36H58F4O5S2 and a molecular weight of 710.98 g/mol. Its IUPAC name is methane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol.

Molecular Properties

Compound Namemethane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol
PubChem CID161425721
Molecular FormulaC36H58F4O5S2
Molecular Weight710.98 g/mol
Exact Mass710.37
IUPAC Namemethane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol
SMILESC.C=C[C@H](C)C(C)[C@H](C)[C@@H](C)CCc1ccccc1.C=C[C@H](C)C(C)[C@H](C)[C@@H](O)CCc1ccccc1.FF.FF.O=S=O.O=S=O
InChIInChI=1S/C18H28.C17H26O.CH4.2F2.2O2S/c1-6-14(2)16(4)17(5)15(3)12-13-18-10-8-7-9-11-18;1-5-13(2)14(3)15(4)17(18)12-11-16-9-7-6-8-10-16;;2*1-2;2*1-3-2/h6-11,14-17H,1,12-13H2,2-5H3;5-10,13-15,17-18H,1,11-12H2,2-4H3;1H4;;;;/t14-,15-,16?,17+;13-,14?,15-,17-;;;;;/m00...../s1
InChIKeyVXIHERWQXPETLW-YNYVVZAYSA-N
XLogP10.40
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.98
LogP ≤ 510.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

(3S)-4-methyl-1-phenylhex-5-en-3-ol
CID 177392866
(4S)-4-methyl-1-phenylhex-5-en-3-ol
CID 12938739
2-ethenyl-3-methyl-5-phenylpentan-1-ol
CID 129208620
3-ethenyl-6-phenylhexane-1,4-diol
CID 10513125
2-methyl-4-phenylbutane-1,1-diol
CID 20647936
(E,3R,4S)-4,7-dimethyl-1-phenyloct-5-en-3-ol
CID 71658091
(1S,2R,3S)-2-methyl-1,5-diphenylpentane-1,3-diol
CID 101011502
(3R,4R)-1,6-diphenylhexane-3,4-diol;dihydrochloride
CID 67941860
(4S,5R)-5-hydroxy-4-methyl-7-phenylheptan-3-one
CID 11042266
(2S,3R)-2,3-dimethyl-5-phenylpentanal
CID 88857677
(2S,3S)-3-methyl-1-phenylpent-4-en-2-ol
CID 101389726
ethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate
CID 162403593

Frequently Asked Questions

What is the IUPAC name of methane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol?
The IUPAC name of methane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol (CID 161425721) is methane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol.
What is the SMILES notation for methane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol?
The canonical SMILES for methane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol is C.C=C[C@H](C)C(C)[C@H](C)[C@@H](C)CCc1ccccc1.C=C[C@H](C)C(C)[C@H](C)[C@@H](O)CCc1ccccc1.FF.FF.O=S=O.O=S=O.
What is the InChIKey of methane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol?
The InChIKey is VXIHERWQXPETLW-YNYVVZAYSA-N. The full InChI is InChI=1S/C18H28.C17H26O.CH4.2F2.2O2S/c1-6-14(2)16(4)17(5)15(3)12-13-18-10-8-7-9-11-18;1-5-13(2)14(3)15(4)17(18)12-11-16-9-7-6-8-10-16;;2*1-2;2*1-3-2/h6-11,14-17H,1,12-13H2,2-5H3;5-10,13-15,17-18H,1,11-12H2,2-4H3;1H4;;;;/t14-,15-,16?,17+;13-,14?,15-,17-;;;;;/m00...../s1.
What are the key properties of methane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol?
methane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol has a molecular weight of 710.98 g/mol, XLogP of 10.40, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;molecular fluorine;bis(sulfur dioxide);[(3S,4R,6S)-3,4,5,6-tetramethyloct-7-enyl]benzene;(3S,4S,6S)-4,5,6-trimethyl-1-phenyloct-7-en-3-ol is sourced from PubChem (CID 161425721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).