(3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate

C18H28O8 — CID 101149917

IUPAC(3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate
SMILESCC(=O)OC1CC(COC(=O)C2CCC(O)C(OC(C)=O)C2)CCC1O
InChIInChI=1S/C18H28O8/c1-10(19)25-16-7-12(3-5-14(16)21)9-24-18(23)13-4-6-15(22)17(8-13)26-11(2)20/h12-17,21-22H,3-9H2,1-2H3
InChIKeyQWXFSEIKSHSRDY-UHFFFAOYSA-N
MW372.41 g/mol
LogP0.71
Rot. Bonds5

About (3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate

(3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate (PubChem CID 101149917) has the molecular formula C18H28O8 and a molecular weight of 372.41 g/mol. Its IUPAC name is (3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate
PubChem CID101149917
Molecular FormulaC18H28O8
Molecular Weight372.41 g/mol
Exact Mass372.18
IUPAC Name(3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate
SMILESCC(=O)OC1CC(COC(=O)C2CCC(O)C(OC(C)=O)C2)CCC1O
InChIInChI=1S/C18H28O8/c1-10(19)25-16-7-12(3-5-14(16)21)9-24-18(23)13-4-6-15(22)17(8-13)26-11(2)20/h12-17,21-22H,3-9H2,1-2H3
InChIKeyQWXFSEIKSHSRDY-UHFFFAOYSA-N
XLogP0.71
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 102522152
[2-hydroxy-5-(2-silylethyl)cyclohexyl] acetate
CID 123960616
ethyl 4-acetyloxy-3-hydroxycyclohexane-1-carboxylate;methane
CID 162086947
[(4R)-3-hydroxy-4-methylcyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146576482
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
[4-[[(1S)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl (1S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89484746
[4-[[(1R)-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146369656
(3-carbamoylcyclopentyl)methyl acetate
CID 517718
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate;bis(3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane)
CID 158857090
(4-ethylcyclohexyl)methyl (1R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 155483082
ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534
[4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89286397

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate?
The IUPAC name of (3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate (CID 101149917) is (3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for (3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for (3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate is CC(=O)OC1CC(COC(=O)C2CCC(O)C(OC(C)=O)C2)CCC1O.
What is the InChIKey of (3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate?
The InChIKey is QWXFSEIKSHSRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O8/c1-10(19)25-16-7-12(3-5-14(16)21)9-24-18(23)13-4-6-15(22)17(8-13)26-11(2)20/h12-17,21-22H,3-9H2,1-2H3.
What are the key properties of (3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate?
(3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate has a molecular weight of 372.41 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 101149917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).