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

C16H22O4 — CID 156580355

IUPAC(1S,2R,3R,4R)-5-(3-methylbut-2-enyl)-2-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,3,4-tetrol
SMILESC=C(C)C#C[C@]1(O)[C@H](O)[C@H](O)C(CC=C(C)C)=C[C@@H]1O
InChIInChI=1S/C16H22O4/c1-10(2)5-6-12-9-13(17)16(20,8-7-11(3)4)15(19)14(12)18/h5,9,13-15,17-20H,3,6H2,1-2,4H3/t13-,14+,15+,16+/m0/s1
InChIKeyHPXCIVOFOHJBPM-ZJIFWQFVSA-N
MW278.35 g/mol
LogP0.68
Rot. Bonds2

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

(1S,2R,3R,4R)-5-(3-methylbut-2-enyl)-2-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,3,4-tetrol (PubChem CID 156580355) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1S,2R,3R,4R)-5-(3-methylbut-2-enyl)-2-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,3,4-tetrol.

Molecular Properties

Compound Name(1S,2R,3R,4R)-5-(3-methylbut-2-enyl)-2-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,3,4-tetrol
PubChem CID156580355
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(1S,2R,3R,4R)-5-(3-methylbut-2-enyl)-2-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,3,4-tetrol
SMILESC=C(C)C#C[C@]1(O)[C@H](O)[C@H](O)C(CC=C(C)C)=C[C@@H]1O
InChIInChI=1S/C16H22O4/c1-10(2)5-6-12-9-13(17)16(20,8-7-11(3)4)15(19)14(12)18/h5,9,13-15,17-20H,3,6H2,1-2,4H3/t13-,14+,15+,16+/m0/s1
InChIKeyHPXCIVOFOHJBPM-ZJIFWQFVSA-N
XLogP0.68
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 (1S,2R,3R,4R)-5-(3-methylbut-2-enyl)-2-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,3,4-tetrol?
The IUPAC name of (1S,2R,3R,4R)-5-(3-methylbut-2-enyl)-2-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,3,4-tetrol (CID 156580355) is (1S,2R,3R,4R)-5-(3-methylbut-2-enyl)-2-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,3,4-tetrol.
What is the SMILES notation for (1S,2R,3R,4R)-5-(3-methylbut-2-enyl)-2-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,3,4-tetrol?
The canonical SMILES for (1S,2R,3R,4R)-5-(3-methylbut-2-enyl)-2-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,3,4-tetrol is C=C(C)C#C[C@]1(O)[C@H](O)[C@H](O)C(CC=C(C)C)=C[C@@H]1O.
What is the InChIKey of (1S,2R,3R,4R)-5-(3-methylbut-2-enyl)-2-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,3,4-tetrol?
The InChIKey is HPXCIVOFOHJBPM-ZJIFWQFVSA-N. The full InChI is InChI=1S/C16H22O4/c1-10(2)5-6-12-9-13(17)16(20,8-7-11(3)4)15(19)14(12)18/h5,9,13-15,17-20H,3,6H2,1-2,4H3/t13-,14+,15+,16+/m0/s1.
What are the key properties of (1S,2R,3R,4R)-5-(3-methylbut-2-enyl)-2-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,3,4-tetrol?
(1S,2R,3R,4R)-5-(3-methylbut-2-enyl)-2-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,3,4-tetrol has a molecular weight of 278.35 g/mol, XLogP of 0.68, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-5-(3-methylbut-2-enyl)-2-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,3,4-tetrol is sourced from PubChem (CID 156580355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).