methyl (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate

C13H24O5 — CID 58633222

IUPACmethyl (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](C(C)C(C)C)C1
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
InChIKeyTYBGAYDAIHQGSJ-YYLDBSBRSA-N
MW260.33 g/mol
LogP0.31
Rot. Bonds3

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

methyl (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate (PubChem CID 58633222) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate
PubChem CID58633222
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Namemethyl (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](C(C)C(C)C)C1
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
InChIKeyTYBGAYDAIHQGSJ-YYLDBSBRSA-N
XLogP0.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
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,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate (CID 58633222) is methyl (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate is COC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](C(C)C(C)C)C1.
What is the InChIKey of methyl (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate?
The InChIKey is TYBGAYDAIHQGSJ-YYLDBSBRSA-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.
What are the key properties of methyl (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate?
methyl (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3R,4R,5S)-1,3,4-trihydroxy-5-(3-methylbutan-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 58633222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).