(4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C16H24O6 — CID 102522152

IUPAC(4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(=O)OC1CCC(COC(=O)C2CCC3OC3C2)CC1O
InChIInChI=1S/C16H24O6/c1-9(17)21-13-4-2-10(6-12(13)18)8-20-16(19)11-3-5-14-15(7-11)22-14/h10-15,18H,2-8H2,1H3
InChIKeyNJCWTGKQBMISSF-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.19
Rot. Bonds4

About (4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

(4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 102522152) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is (4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name(4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID102522152
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Name(4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(=O)OC1CCC(COC(=O)C2CCC3OC3C2)CC1O
InChIInChI=1S/C16H24O6/c1-9(17)21-13-4-2-10(6-12(13)18)8-20-16(19)11-3-5-14-15(7-11)22-14/h10-15,18H,2-8H2,1H3
InChIKeyNJCWTGKQBMISSF-UHFFFAOYSA-N
XLogP1.19
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(4R)-3-hydroxy-4-methylcyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 146576482
(3-acetyloxy-4-hydroxycyclohexyl)methyl 3-acetyloxy-4-hydroxycyclohexane-1-carboxylate
CID 101149917
[(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
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
[4-[[(6R)-bicyclo[4.1.0]heptane-3-carbonyl]oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89286397
[5-(2-methylprop-2-enoyloxy)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 135213447
7-oxabicyclo[4.2.0]octan-4-ylmethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 91059621
ethyl 4-acetyloxy-3-hydroxycyclohexane-1-carboxylate;methane
CID 162086947
[4-[(2-methyloxane-4-carbonyl)oxymethyl]cyclohexyl]methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 118214226

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of (4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 102522152) is (4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for (4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for (4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC(=O)OC1CCC(COC(=O)C2CCC3OC3C2)CC1O.
What is the InChIKey of (4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is NJCWTGKQBMISSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6/c1-9(17)21-13-4-2-10(6-12(13)18)8-20-16(19)11-3-5-14-15(7-11)22-14/h10-15,18H,2-8H2,1H3.
What are the key properties of (4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
(4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 102522152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).