(1R,2S,4S)-1-methyl-4-propan-2-ylcyclohex-5-ene-1,2,4-triol

C10H18O3 — CID 130809146

IUPAC(1R,2S,4S)-1-methyl-4-propan-2-ylcyclohex-5-ene-1,2,4-triol
SMILESCC(C)[C@]1(O)C=C[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C10H18O3/c1-7(2)10(13)5-4-9(3,12)8(11)6-10/h4-5,7-8,11-13H,6H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyGSBPRYYMPSYZPX-AEJSXWLSSA-N
MW186.25 g/mol
LogP0.45
Rot. Bonds1

About (1R,2S,4S)-1-methyl-4-propan-2-ylcyclohex-5-ene-1,2,4-triol

(1R,2S,4S)-1-methyl-4-propan-2-ylcyclohex-5-ene-1,2,4-triol (PubChem CID 130809146) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (1R,2S,4S)-1-methyl-4-propan-2-ylcyclohex-5-ene-1,2,4-triol.

Molecular Properties

Compound Name(1R,2S,4S)-1-methyl-4-propan-2-ylcyclohex-5-ene-1,2,4-triol
PubChem CID130809146
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(1R,2S,4S)-1-methyl-4-propan-2-ylcyclohex-5-ene-1,2,4-triol
SMILESCC(C)[C@]1(O)C=C[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C10H18O3/c1-7(2)10(13)5-4-9(3,12)8(11)6-10/h4-5,7-8,11-13H,6H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyGSBPRYYMPSYZPX-AEJSXWLSSA-N
XLogP0.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-1-methyl-4-propan-2-ylcyclohex-5-ene-1,2,4-triol?
The IUPAC name of (1R,2S,4S)-1-methyl-4-propan-2-ylcyclohex-5-ene-1,2,4-triol (CID 130809146) is (1R,2S,4S)-1-methyl-4-propan-2-ylcyclohex-5-ene-1,2,4-triol.
What is the SMILES notation for (1R,2S,4S)-1-methyl-4-propan-2-ylcyclohex-5-ene-1,2,4-triol?
The canonical SMILES for (1R,2S,4S)-1-methyl-4-propan-2-ylcyclohex-5-ene-1,2,4-triol is CC(C)[C@]1(O)C=C[C@@](C)(O)[C@@H](O)C1.
What is the InChIKey of (1R,2S,4S)-1-methyl-4-propan-2-ylcyclohex-5-ene-1,2,4-triol?
The InChIKey is GSBPRYYMPSYZPX-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H18O3/c1-7(2)10(13)5-4-9(3,12)8(11)6-10/h4-5,7-8,11-13H,6H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of (1R,2S,4S)-1-methyl-4-propan-2-ylcyclohex-5-ene-1,2,4-triol?
(1R,2S,4S)-1-methyl-4-propan-2-ylcyclohex-5-ene-1,2,4-triol has a molecular weight of 186.25 g/mol, XLogP of 0.45, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-1-methyl-4-propan-2-ylcyclohex-5-ene-1,2,4-triol is sourced from PubChem (CID 130809146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).