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

C14H23IO3S — CID 143500469

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1OC(I)CS1
InChIInChI=1S/C14H23IO3S/c1-8(2)10-5-4-9(3)6-11(10)17-13(16)14-18-12(15)7-19-14/h8-12,14H,4-7H2,1-3H3/t9-,10+,11-,12?,14-/m1/s1
InChIKeyYIPODHNLDLCAIO-YHRKSWLVSA-N
MW398.31 g/mol
LogP3.84
Rot. Bonds3

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate (PubChem CID 143500469) has the molecular formula C14H23IO3S and a molecular weight of 398.31 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate
PubChem CID143500469
Molecular FormulaC14H23IO3S
Molecular Weight398.31 g/mol
Exact Mass398.04
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1OC(I)CS1
InChIInChI=1S/C14H23IO3S/c1-8(2)10-5-4-9(3)6-11(10)17-13(16)14-18-12(15)7-19-14/h8-12,14H,4-7H2,1-3H3/t9-,10+,11-,12?,14-/m1/s1
InChIKeyYIPODHNLDLCAIO-YHRKSWLVSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-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
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5S)-5-acetyloxy-1,3-oxathiolane-2-carboxylate
CID 59532573
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
bis[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] but-2-ynedioate
CID 11868487
[(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
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S,5R)-5-(5-amino-7-methyl-2-oxo-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)-1,3-oxathiolane-2-carboxylate
CID 130287558
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate (CID 143500469) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1OC(I)CS1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate?
The InChIKey is YIPODHNLDLCAIO-YHRKSWLVSA-N. The full InChI is InChI=1S/C14H23IO3S/c1-8(2)10-5-4-9(3)6-11(10)17-13(16)14-18-12(15)7-19-14/h8-12,14H,4-7H2,1-3H3/t9-,10+,11-,12?,14-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate has a molecular weight of 398.31 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-5-iodo-1,3-oxathiolane-2-carboxylate is sourced from PubChem (CID 143500469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).