[3,5-bis(hydroxymethyl)cyclohexyl]methanol;1-(3,5-diacetylcyclohexyl)ethanone;oxolane

C25H44O7 — CID 161247219

IUPAC[3,5-bis(hydroxymethyl)cyclohexyl]methanol;1-(3,5-diacetylcyclohexyl)ethanone;oxolane
SMILESC1CCOC1.CC(=O)C1CC(C(C)=O)CC(C(C)=O)C1.OCC1CC(CO)CC(CO)C1
InChIInChI=1S/C12H18O3.C9H18O3.C4H8O/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15;10-4-7-1-8(5-11)3-9(2-7)6-12;1-2-4-5-3-1/h10-12H,4-6H2,1-3H3;7-12H,1-6H2;1-4H2
InChIKeyVAUJJVOMNYIYFV-UHFFFAOYSA-N
MW456.62 g/mol
LogP2.58
Rot. Bonds6

About [3,5-bis(hydroxymethyl)cyclohexyl]methanol;1-(3,5-diacetylcyclohexyl)ethanone;oxolane

[3,5-bis(hydroxymethyl)cyclohexyl]methanol;1-(3,5-diacetylcyclohexyl)ethanone;oxolane (PubChem CID 161247219) has the molecular formula C25H44O7 and a molecular weight of 456.62 g/mol. Its IUPAC name is [3,5-bis(hydroxymethyl)cyclohexyl]methanol;1-(3,5-diacetylcyclohexyl)ethanone;oxolane.

Molecular Properties

Compound Name[3,5-bis(hydroxymethyl)cyclohexyl]methanol;1-(3,5-diacetylcyclohexyl)ethanone;oxolane
PubChem CID161247219
Molecular FormulaC25H44O7
Molecular Weight456.62 g/mol
Exact Mass456.31
IUPAC Name[3,5-bis(hydroxymethyl)cyclohexyl]methanol;1-(3,5-diacetylcyclohexyl)ethanone;oxolane
SMILESC1CCOC1.CC(=O)C1CC(C(C)=O)CC(C(C)=O)C1.OCC1CC(CO)CC(CO)C1
InChIInChI=1S/C12H18O3.C9H18O3.C4H8O/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15;10-4-7-1-8(5-11)3-9(2-7)6-12;1-2-4-5-3-1/h10-12H,4-6H2,1-3H3;7-12H,1-6H2;1-4H2
InChIKeyVAUJJVOMNYIYFV-UHFFFAOYSA-N
XLogP2.58
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(hydroxymethyl)cyclobutyl]ethanone
CID 158201402
oxolane;propan-2-one
CID 22559816
oxolane;propanoyl chloride
CID 159210867
oxolane;palladium(2+);diacetate
CID 173243487
oxolane;pentan-2-one
CID 174917924
oxepan-4-ylmethanol
CID 21094265
ethanol;oxolane;hydrochloride
CID 23103637
ethanol;oxane
CID 68981478
oxolane;propan-2-ol;propan-2-one
CID 174956969
oxolane;propanoic acid
CID 162183532
1-cyclopentylethanone;propane
CID 145026358
ethane;1-[4-(hydroxymethyl)cyclohexyl]ethanone;methoxymethane
CID 144882385

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(hydroxymethyl)cyclohexyl]methanol;1-(3,5-diacetylcyclohexyl)ethanone;oxolane?
The IUPAC name of [3,5-bis(hydroxymethyl)cyclohexyl]methanol;1-(3,5-diacetylcyclohexyl)ethanone;oxolane (CID 161247219) is [3,5-bis(hydroxymethyl)cyclohexyl]methanol;1-(3,5-diacetylcyclohexyl)ethanone;oxolane.
What is the SMILES notation for [3,5-bis(hydroxymethyl)cyclohexyl]methanol;1-(3,5-diacetylcyclohexyl)ethanone;oxolane?
The canonical SMILES for [3,5-bis(hydroxymethyl)cyclohexyl]methanol;1-(3,5-diacetylcyclohexyl)ethanone;oxolane is C1CCOC1.CC(=O)C1CC(C(C)=O)CC(C(C)=O)C1.OCC1CC(CO)CC(CO)C1.
What is the InChIKey of [3,5-bis(hydroxymethyl)cyclohexyl]methanol;1-(3,5-diacetylcyclohexyl)ethanone;oxolane?
The InChIKey is VAUJJVOMNYIYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3.C9H18O3.C4H8O/c1-7(13)10-4-11(8(2)14)6-12(5-10)9(3)15;10-4-7-1-8(5-11)3-9(2-7)6-12;1-2-4-5-3-1/h10-12H,4-6H2,1-3H3;7-12H,1-6H2;1-4H2.
What are the key properties of [3,5-bis(hydroxymethyl)cyclohexyl]methanol;1-(3,5-diacetylcyclohexyl)ethanone;oxolane?
[3,5-bis(hydroxymethyl)cyclohexyl]methanol;1-(3,5-diacetylcyclohexyl)ethanone;oxolane has a molecular weight of 456.62 g/mol, XLogP of 2.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(hydroxymethyl)cyclohexyl]methanol;1-(3,5-diacetylcyclohexyl)ethanone;oxolane is sourced from PubChem (CID 161247219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).