ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate

C15H26O3S2 — CID 13461155

IUPACethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1([C@H](O)[C@H](C)C2CCCCC2)SCCS1
InChIInChI=1S/C15H26O3S2/c1-3-18-14(17)15(19-9-10-20-15)13(16)11(2)12-7-5-4-6-8-12/h11-13,16H,3-10H2,1-2H3/t11-,13-/m1/s1
InChIKeyOLUDNUILBFCACL-DGCLKSJQSA-N
MW318.50 g/mol
LogP3.30
Rot. Bonds5

About ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate

ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate (PubChem CID 13461155) has the molecular formula C15H26O3S2 and a molecular weight of 318.50 g/mol. Its IUPAC name is ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate
PubChem CID13461155
Molecular FormulaC15H26O3S2
Molecular Weight318.50 g/mol
Exact Mass318.13
IUPAC Nameethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1([C@H](O)[C@H](C)C2CCCCC2)SCCS1
InChIInChI=1S/C15H26O3S2/c1-3-18-14(17)15(19-9-10-20-15)13(16)11(2)12-7-5-4-6-8-12/h11-13,16H,3-10H2,1-2H3/t11-,13-/m1/s1
InChIKeyOLUDNUILBFCACL-DGCLKSJQSA-N
XLogP3.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(1S,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate
CID 134937583
ethyl 2-[(1R)-1-hydroxyoctyl]-1,3-dithiolane-2-carboxylate
CID 134937719
ethyl (4R)-4-[2-[(2R,4S)-5-hydroxy-4-methylpentan-2-yl]-1,3-dithiolan-2-yl]pentanoate
CID 138976193
Tert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate
CID 19796004
Ethyl 2-(hydroxymethyl)-1,4-dithiaspiro[4.5]decane-7-acetate
CID 19849046
tert-butyl (2S,3S,5S)-2-(cyclohexylmethyl)-5-[[(2S,4S,5S)-5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate
CID 22847405
7-[(3R,4R)-4-(cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid
CID 54272114
7-[4-(Cyclohexyloxymethyl)thiolan-3-yl]heptanoic acid
CID 56976923
7-[4-(1-Hydroxyethyl)thiolan-3-yl]heptanoic acid
CID 70486153
methyl 2-[(5S)-6-(1,3-dithian-2-yl)-4-hydroxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl]acetate
CID 89187367
methyl (2S)-2-hydroxy-2-[(6S,7R,9R)-6,7,9-trimethyl-8-oxa-1,4-dithiaspiro[4.5]decan-9-yl]acetate
CID 90207878
methyl 2-[(2S,4R,5S,6R)-6-(1,3-dithiolan-2-ylmethyl)-4-hydroxy-5-methyloxan-2-yl]acetate
CID 10946711

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate?
The IUPAC name of ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate (CID 13461155) is ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate.
What is the SMILES notation for ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate?
The canonical SMILES for ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate is CCOC(=O)C1([C@H](O)[C@H](C)C2CCCCC2)SCCS1.
What is the InChIKey of ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate?
The InChIKey is OLUDNUILBFCACL-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H26O3S2/c1-3-18-14(17)15(19-9-10-20-15)13(16)11(2)12-7-5-4-6-8-12/h11-13,16H,3-10H2,1-2H3/t11-,13-/m1/s1.
What are the key properties of ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate?
ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate has a molecular weight of 318.50 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,2R)-2-cyclohexyl-1-hydroxypropyl]-1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 13461155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).