(1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol

C16H22O3 — CID 132942885

IUPAC(1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol
SMILESC=C(C)C#CC1=C[C@@H](O)C[C@@](O)(CC=C(C)C)[C@@H]1O
InChIInChI=1S/C16H22O3/c1-11(2)5-6-13-9-14(17)10-16(19,15(13)18)8-7-12(3)4/h7,9,14-15,17-19H,1,8,10H2,2-4H3/t14-,15-,16+/m1/s1
InChIKeyXUCFPGHFHVYLOU-OAGGEKHMSA-N
MW262.35 g/mol
LogP1.71
Rot. Bonds2

About (1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol

(1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol (PubChem CID 132942885) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol.

Molecular Properties

Compound Name(1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol
PubChem CID132942885
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol
SMILESC=C(C)C#CC1=C[C@@H](O)C[C@@](O)(CC=C(C)C)[C@@H]1O
InChIInChI=1S/C16H22O3/c1-11(2)5-6-13-9-14(17)10-16(19,15(13)18)8-7-12(3)4/h7,9,14-15,17-19H,1,8,10H2,2-4H3/t14-,15-,16+/m1/s1
InChIKeyXUCFPGHFHVYLOU-OAGGEKHMSA-N
XLogP1.71
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol?
The IUPAC name of (1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol (CID 132942885) is (1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol.
What is the SMILES notation for (1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol?
The canonical SMILES for (1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol is C=C(C)C#CC1=C[C@@H](O)C[C@@](O)(CC=C(C)C)[C@@H]1O.
What is the InChIKey of (1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol?
The InChIKey is XUCFPGHFHVYLOU-OAGGEKHMSA-N. The full InChI is InChI=1S/C16H22O3/c1-11(2)5-6-13-9-14(17)10-16(19,15(13)18)8-7-12(3)4/h7,9,14-15,17-19H,1,8,10H2,2-4H3/t14-,15-,16+/m1/s1.
What are the key properties of (1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol?
(1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol has a molecular weight of 262.35 g/mol, XLogP of 1.71, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S)-2-(3-methylbut-2-enyl)-6-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol is sourced from PubChem (CID 132942885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).