[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate

C16H26O5S — CID 59532573

IUPAC[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate
SMILESCC(=O)O[C@@H]1CS[C@@H](C(=O)OC2C[C@H](C)CC[C@H]2C(C)C)O1
InChIInChI=1S/C16H26O5S/c1-9(2)12-6-5-10(3)7-13(12)20-15(18)16-21-14(8-22-16)19-11(4)17/h9-10,12-14,16H,5-8H2,1-4H3/t10-,12+,13?,14+,16+/m1/s1
InChIKeyJYUPOLQFLIRYEQ-RWBBOMEMSA-N
MW330.45 g/mol
LogP2.97
Rot. Bonds4

About [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate (PubChem CID 59532573) has the molecular formula C16H26O5S and a molecular weight of 330.45 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate
PubChem CID59532573
Molecular FormulaC16H26O5S
Molecular Weight330.45 g/mol
Exact Mass330.15
IUPAC Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate
SMILESCC(=O)O[C@@H]1CS[C@@H](C(=O)OC2C[C@H](C)CC[C@H]2C(C)C)O1
InChIInChI=1S/C16H26O5S/c1-9(2)12-6-5-10(3)7-13(12)20-15(18)16-21-14(8-22-16)19-11(4)17/h9-10,12-14,16H,5-8H2,1-4H3/t10-,12+,13?,14+,16+/m1/s1
InChIKeyJYUPOLQFLIRYEQ-RWBBOMEMSA-N
XLogP2.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate with MolForge

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Related Compounds

[(1R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-chloro-1,3-oxathiolane-2-carboxylate
CID 163203374
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate
CID 143500469
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-pyridin-2-ylsulfanyl-1,3-oxathiolane-2-carboxylate
CID 53354111
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 143971669
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 58455265
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 117058540
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylate
CID 126843220
(5-methyl-2-propan-2-ylcyclohexyl) pyrrolidine-3-carboxylate
CID 63031486

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate?
The IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate (CID 59532573) is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate?
The canonical SMILES for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate is CC(=O)O[C@@H]1CS[C@@H](C(=O)OC2C[C@H](C)CC[C@H]2C(C)C)O1.
What is the InChIKey of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate?
The InChIKey is JYUPOLQFLIRYEQ-RWBBOMEMSA-N. The full InChI is InChI=1S/C16H26O5S/c1-9(2)12-6-5-10(3)7-13(12)20-15(18)16-21-14(8-22-16)19-11(4)17/h9-10,12-14,16H,5-8H2,1-4H3/t10-,12+,13?,14+,16+/m1/s1.
What are the key properties of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate?
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate has a molecular weight of 330.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 59532573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).