6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol

C21H26O6 — CID 174554505

IUPAC6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol
SMILESCOC(=C(c1ccccc1)c1ccccc1)C(C)(O)C(O)C(O)C(O)CO
InChIInChI=1S/C21H26O6/c1-21(26,19(25)18(24)16(23)13-22)20(27-2)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,18-19,22-26H,13H2,1-2H3
InChIKeyJXKMZRFNZAZWFM-UHFFFAOYSA-N
MW374.43 g/mol
LogP0.92
Rot. Bonds8

About 6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol

6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol (PubChem CID 174554505) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol
PubChem CID174554505
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol
SMILESCOC(=C(c1ccccc1)c1ccccc1)C(C)(O)C(O)C(O)C(O)CO
InChIInChI=1S/C21H26O6/c1-21(26,19(25)18(24)16(23)13-22)20(27-2)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,18-19,22-26H,13H2,1-2H3
InChIKeyJXKMZRFNZAZWFM-UHFFFAOYSA-N
XLogP0.92
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 50.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5R,6R)-3-bromo-3,4,5,6,7-pentahydroxy-1-phenylheptane-1,2-dione
CID 54052070
(2R,3R,4R,5S)-3-(2-phenylpropan-2-yl)hexane-1,2,3,4,5,6-hexol
CID 174641507
(2R,3S,4R,5R)-2-benzyl-2,3,4,5,6-pentahydroxyhexanamide
CID 149252911
7-phenyloct-6-ene-1,2,3,4,5,6-hexol
CID 77266173
benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 175226370
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-methoxy-1-phenylhexan-2-one
CID 54041421
(2S,3R)-3-methoxy-3-phenylpropane-1,2-diol
CID 14249015
(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
CID 159388961
3-methoxy-4-phenylbutane-1,2-diol
CID 139743448
methyl benzoate;propane-1,2,3-triol
CID 141209730
(2R,3R,4S,5R)-7-ethoxy-7-phenylhept-6-ene-1,2,3,4,5,6-hexol
CID 70140967
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate
CID 67929190

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol?
The IUPAC name of 6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol (CID 174554505) is 6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol.
What is the SMILES notation for 6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol?
The canonical SMILES for 6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol is COC(=C(c1ccccc1)c1ccccc1)C(C)(O)C(O)C(O)C(O)CO.
What is the InChIKey of 6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol?
The InChIKey is JXKMZRFNZAZWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c1-21(26,19(25)18(24)16(23)13-22)20(27-2)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,18-19,22-26H,13H2,1-2H3.
What are the key properties of 6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol?
6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol has a molecular weight of 374.43 g/mol, XLogP of 0.92, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-5-methyl-7,7-diphenylhept-6-ene-1,2,3,4,5-pentol is sourced from PubChem (CID 174554505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).