1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C18H28O8S — CID 89266363

IUPAC1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(OC(=O)C1CCCC(O)C1)S(=O)(=O)C(C)OC(=O)C1CCC2OC2C1
InChIInChI=1S/C18H28O8S/c1-10(24-17(20)12-4-3-5-14(19)8-12)27(22,23)11(2)25-18(21)13-6-7-15-16(9-13)26-15/h10-16,19H,3-9H2,1-2H3
InChIKeyMDFYVSDIPQPKRN-UHFFFAOYSA-N
MW404.48 g/mol
LogP1.30
Rot. Bonds6

About 1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 89266363) has the molecular formula C18H28O8S and a molecular weight of 404.48 g/mol. Its IUPAC name is 1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID89266363
Molecular FormulaC18H28O8S
Molecular Weight404.48 g/mol
Exact Mass404.15
IUPAC Name1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(OC(=O)C1CCCC(O)C1)S(=O)(=O)C(C)OC(=O)C1CCC2OC2C1
InChIInChI=1S/C18H28O8S/c1-10(24-17(20)12-4-3-5-14(19)8-12)27(22,23)11(2)25-18(21)13-6-7-15-16(9-13)26-15/h10-16,19H,3-9H2,1-2H3
InChIKeyMDFYVSDIPQPKRN-UHFFFAOYSA-N
XLogP1.30
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89382581
propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 15930981
1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate
CID 89208131
4-methylpentan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735617
1-(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 20669193
propan-2-yl (1R,5S)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
CID 142358356
1,3-dichloropropan-2-yl (1S,3R,6S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 98153394
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
[2-hydroxy-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propyl] (3R)-3-hydroxycyclohexane-1-carboxylate
CID 89207994
2-propan-2-yloxyethyl (3R)-3-hydroxycyclohexane-1-carboxylate
CID 71033428
2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate
CID 71088948
1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate
CID 89208135

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 89266363) is 1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is CC(OC(=O)C1CCCC(O)C1)S(=O)(=O)C(C)OC(=O)C1CCC2OC2C1.
What is the InChIKey of 1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is MDFYVSDIPQPKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O8S/c1-10(24-17(20)12-4-3-5-14(19)8-12)27(22,23)11(2)25-18(21)13-6-7-15-16(9-13)26-15/h10-16,19H,3-9H2,1-2H3.
What are the key properties of 1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 404.48 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 89266363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).