methyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate

C13H24O5 — CID 58633233

IUPACmethyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate
SMILES[3H]O[C@@H]1C[C@](O)(C(=O)OC)C[C@@H](C(C)C(C)C)[C@H]1O
InChIInChI=1S/C13H24O5/c1-7(2)8(3)9-5-13(17,12(16)18-4)6-10(14)11(9)15/h7-11,14-15,17H,5-6H2,1-4H3/t8?,9-,10+,11+,13-/m0/s1/i14T
InChIKeyTYBGAYDAIHQGSJ-XJPCZZOWSA-N
MW262.34 g/mol
LogP0.31
Rot. Bonds4

About methyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate

methyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate (PubChem CID 58633233) has the molecular formula C13H24O5 and a molecular weight of 262.34 g/mol. Its IUPAC name is methyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate
PubChem CID58633233
Molecular FormulaC13H24O5
Molecular Weight262.34 g/mol
Exact Mass262.17
IUPAC Namemethyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate
SMILES[3H]O[C@@H]1C[C@](O)(C(=O)OC)C[C@@H](C(C)C(C)C)[C@H]1O
InChIInChI=1S/C13H24O5/c1-7(2)8(3)9-5-13(17,12(16)18-4)6-10(14)11(9)15/h7-11,14-15,17H,5-6H2,1-4H3/t8?,9-,10+,11+,13-/m0/s1/i14T
InChIKeyTYBGAYDAIHQGSJ-XJPCZZOWSA-N
XLogP0.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate (CID 58633233) is methyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate is [3H]O[C@@H]1C[C@](O)(C(=O)OC)C[C@@H](C(C)C(C)C)[C@H]1O.
What is the InChIKey of methyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate?
The InChIKey is TYBGAYDAIHQGSJ-XJPCZZOWSA-N. The full InChI is InChI=1S/C13H24O5/c1-7(2)8(3)9-5-13(17,12(16)18-4)6-10(14)11(9)15/h7-11,14-15,17H,5-6H2,1-4H3/t8?,9-,10+,11+,13-/m0/s1/i14T.
What are the key properties of methyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate?
methyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate has a molecular weight of 262.34 g/mol, XLogP of 0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,4R,5R)-1,4-dihydroxy-3-(3-methylbutan-2-yl)-5-tritiooxycyclohexane-1-carboxylate is sourced from PubChem (CID 58633233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).