1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate

C19H32O8S — CID 89208131

IUPAC1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate
SMILESCCC(CC1OC1C)C(=O)OC(C)S(=O)(=O)C(C)OC(=O)C1CCCC(O)C1
InChIInChI=1S/C19H32O8S/c1-5-14(10-17-11(2)25-17)18(21)26-12(3)28(23,24)13(4)27-19(22)15-7-6-8-16(20)9-15/h11-17,20H,5-10H2,1-4H3
InChIKeyIXMSSUBAYYEVLY-UHFFFAOYSA-N
MW420.52 g/mol
LogP1.93
Rot. Bonds9

About 1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate

1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate (PubChem CID 89208131) has the molecular formula C19H32O8S and a molecular weight of 420.52 g/mol. Its IUPAC name is 1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate
PubChem CID89208131
Molecular FormulaC19H32O8S
Molecular Weight420.52 g/mol
Exact Mass420.18
IUPAC Name1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate
SMILESCCC(CC1OC1C)C(=O)OC(C)S(=O)(=O)C(C)OC(=O)C1CCCC(O)C1
InChIInChI=1S/C19H32O8S/c1-5-14(10-17-11(2)25-17)18(21)26-12(3)28(23,24)13(4)27-19(22)15-7-6-8-16(20)9-15/h11-17,20H,5-10H2,1-4H3
InChIKeyIXMSSUBAYYEVLY-UHFFFAOYSA-N
XLogP1.93
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 51.93
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-(3-hydroxycyclohexanecarbonyl)oxyethylsulfonyl]ethyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89266363
2-propan-2-yloxyethyl 3-hydroxycyclohexane-1-carboxylate
CID 71088948
2-propan-2-yloxyethyl (3R)-3-hydroxycyclohexane-1-carboxylate
CID 71033428
1-[1-[1-(3-hydroxycyclohexanecarbonyl)oxypropan-2-yloxy]propan-2-yloxy]propan-2-yl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89382581
1-O-[(3-hydroxycyclohexyl)methyl] 6-O-[2-[(3-methyloxiran-2-yl)methyl]butyl] hexanedioate
CID 88543548
1-[(3-hydroxycyclohexyl)methoxy]ethyl 3-hydroxycyclohexane-1-carboxylate
CID 89208135
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
dodecyl 3-hydroxycyclohexane-1-carboxylate
CID 71033477
methyl 3-hydroxycyclohexane-1-carboxylate;hydrate
CID 172848258
tert-butyl 2-[[[(1S,3R)-3-hydroxycyclohexanecarbonyl]amino]methyl]butanoate
CID 69312763
3-pentan-2-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262957
1-ethoxyethyl 3-propan-2-ylcyclohexane-1-carboxylate;3-propan-2-ylcyclohexane-1-carboxylic acid
CID 91543007

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate?
The IUPAC name of 1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate (CID 89208131) is 1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate.
What is the SMILES notation for 1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate?
The canonical SMILES for 1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate is CCC(CC1OC1C)C(=O)OC(C)S(=O)(=O)C(C)OC(=O)C1CCCC(O)C1.
What is the InChIKey of 1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate?
The InChIKey is IXMSSUBAYYEVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O8S/c1-5-14(10-17-11(2)25-17)18(21)26-12(3)28(23,24)13(4)27-19(22)15-7-6-8-16(20)9-15/h11-17,20H,5-10H2,1-4H3.
What are the key properties of 1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate?
1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate has a molecular weight of 420.52 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(3-methyloxiran-2-yl)methyl]butanoyloxy]ethylsulfonyl]ethyl 3-hydroxycyclohexane-1-carboxylate is sourced from PubChem (CID 89208131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).