cyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane

C38H76O11 — CID 158489403

IUPACcyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane
SMILESCOC1CC(O)CC(O)C1.COC1CC(O)C[C@@H](C)C1.COC1CC(O)C[C@@H](C)C1.COC1C[C@H](C)C[C@@H](C)C1.OC1CC(O)CC(O)C1
InChIInChI=1S/C9H18O.2C8H16O2.C7H14O3.C6H12O3/c1-7-4-8(2)6-9(5-7)10-3;2*1-6-3-7(9)5-8(4-6)10-2;1-10-7-3-5(8)2-6(9)4-7;7-4-1-5(8)3-6(9)2-4/h7-9H,4-6H2,1-3H3;2*6-9H,3-5H2,1-2H3;5-9H,2-4H2,1H3;4-9H,1-3H2/t7-,8-;2*6-,7?,8?;;/m111../s1
InChIKeyHIMWTGIWJVSRNE-ZGTOPFGTSA-N
MW709.01 g/mol
LogP3.98
Rot. Bonds4

About cyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane

cyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane (PubChem CID 158489403) has the molecular formula C38H76O11 and a molecular weight of 709.01 g/mol. Its IUPAC name is cyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane.

Molecular Properties

Compound Namecyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane
PubChem CID158489403
Molecular FormulaC38H76O11
Molecular Weight709.01 g/mol
Exact Mass708.54
IUPAC Namecyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane
SMILESCOC1CC(O)CC(O)C1.COC1CC(O)C[C@@H](C)C1.COC1CC(O)C[C@@H](C)C1.COC1C[C@H](C)C[C@@H](C)C1.OC1CC(O)CC(O)C1
InChIInChI=1S/C9H18O.2C8H16O2.C7H14O3.C6H12O3/c1-7-4-8(2)6-9(5-7)10-3;2*1-6-3-7(9)5-8(4-6)10-2;1-10-7-3-5(8)2-6(9)4-7;7-4-1-5(8)3-6(9)2-4/h7-9H,4-6H2,1-3H3;2*6-9H,3-5H2,1-2H3;5-9H,2-4H2,1H3;4-9H,1-3H2/t7-,8-;2*6-,7?,8?;;/m111../s1
InChIKeyHIMWTGIWJVSRNE-ZGTOPFGTSA-N
XLogP3.98
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.01
LogP ≤ 53.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze cyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane with MolForge

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Launch Full Analysis

Related Compounds

cis-(3S,7R)-3,5,7-trimethylcyclooctan-1-ol
CID 130964756
(1S,3R,5R)-3-methoxy-N,5-dimethylcyclohexan-1-amine
CID 143150213
trans-(1S,3S)-3-methoxycyclopentan-1-ol
CID 97049174
ethane;1-hydroxy-3-methoxy-5-methylpiperidine;1-hydroxy-5-methylpiperidin-3-ol
CID 142353909
1,3,5-trimethoxycyclohexane
CID 547415
formic acid;3-methylcyclobutan-1-ol
CID 175459565
3-(4-methylcyclohexyl)oxycyclobutan-1-ol
CID 66368537
(1S,6S)-6-methoxycyclohept-3-en-1-ol
CID 15320141
cyclobutane-1,3-diol
CID 175518786
(3R,5S)-1-(3-methoxycyclobutyl)-3,5-dimethylpiperidine
CID 167562526
(3R,5R)-5-methoxypiperidin-3-ol;hydrochloride
CID 138991486
[(3R,5S)-3,5-dimethylcyclohexyl] dihydrogen phosphite
CID 165053023

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane?
The IUPAC name of cyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane (CID 158489403) is cyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane.
What is the SMILES notation for cyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane?
The canonical SMILES for cyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane is COC1CC(O)CC(O)C1.COC1CC(O)C[C@@H](C)C1.COC1CC(O)C[C@@H](C)C1.COC1C[C@H](C)C[C@@H](C)C1.OC1CC(O)CC(O)C1.
What is the InChIKey of cyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane?
The InChIKey is HIMWTGIWJVSRNE-ZGTOPFGTSA-N. The full InChI is InChI=1S/C9H18O.2C8H16O2.C7H14O3.C6H12O3/c1-7-4-8(2)6-9(5-7)10-3;2*1-6-3-7(9)5-8(4-6)10-2;1-10-7-3-5(8)2-6(9)4-7;7-4-1-5(8)3-6(9)2-4/h7-9H,4-6H2,1-3H3;2*6-9H,3-5H2,1-2H3;5-9H,2-4H2,1H3;4-9H,1-3H2/t7-,8-;2*6-,7?,8?;;/m111../s1.
What are the key properties of cyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane?
cyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane has a molecular weight of 709.01 g/mol, XLogP of 3.98, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,3,5-triol;5-methoxycyclohexane-1,3-diol;bis((5R)-3-methoxy-5-methylcyclohexan-1-ol);trans-(3R,5R)-1-methoxy-3,5-dimethylcyclohexane is sourced from PubChem (CID 158489403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).