(1S,3R,4R,7S,9R)-9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-ol

C16H20O4 — CID 156581635

IUPAC(1S,3R,4R,7S,9R)-9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-ol
SMILESC=C(C)C#CC1=C[C@@H]2O[C@@H](C(C)(C)O)C[C@]23O[C@@H]3[C@@H]1O
InChIInChI=1S/C16H20O4/c1-9(2)5-6-10-7-11-16(14(20-16)13(10)17)8-12(19-11)15(3,4)18/h7,11-14,17-18H,1,8H2,2-4H3/t11-,12+,13+,14+,16-/m0/s1
InChIKeyRYJXVFAYRJLCCJ-YTBGYOSVSA-N
MW276.33 g/mol
LogP0.93
Rot. Bonds1

About (1S,3R,4R,7S,9R)-9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-ol

(1S,3R,4R,7S,9R)-9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-ol (PubChem CID 156581635) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (1S,3R,4R,7S,9R)-9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-ol.

Molecular Properties

Compound Name(1S,3R,4R,7S,9R)-9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-ol
PubChem CID156581635
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(1S,3R,4R,7S,9R)-9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-ol
SMILESC=C(C)C#CC1=C[C@@H]2O[C@@H](C(C)(C)O)C[C@]23O[C@@H]3[C@@H]1O
InChIInChI=1S/C16H20O4/c1-9(2)5-6-10-7-11-16(14(20-16)13(10)17)8-12(19-11)15(3,4)18/h7,11-14,17-18H,1,8H2,2-4H3/t11-,12+,13+,14+,16-/m0/s1
InChIKeyRYJXVFAYRJLCCJ-YTBGYOSVSA-N
XLogP0.93
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,7S,9R)-9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-ol?
The IUPAC name of (1S,3R,4R,7S,9R)-9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-ol (CID 156581635) is (1S,3R,4R,7S,9R)-9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-ol.
What is the SMILES notation for (1S,3R,4R,7S,9R)-9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-ol?
The canonical SMILES for (1S,3R,4R,7S,9R)-9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-ol is C=C(C)C#CC1=C[C@@H]2O[C@@H](C(C)(C)O)C[C@]23O[C@@H]3[C@@H]1O.
What is the InChIKey of (1S,3R,4R,7S,9R)-9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-ol?
The InChIKey is RYJXVFAYRJLCCJ-YTBGYOSVSA-N. The full InChI is InChI=1S/C16H20O4/c1-9(2)5-6-10-7-11-16(14(20-16)13(10)17)8-12(19-11)15(3,4)18/h7,11-14,17-18H,1,8H2,2-4H3/t11-,12+,13+,14+,16-/m0/s1.
What are the key properties of (1S,3R,4R,7S,9R)-9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-ol?
(1S,3R,4R,7S,9R)-9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-ol has a molecular weight of 276.33 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,7S,9R)-9-(2-hydroxypropan-2-yl)-5-(3-methylbut-3-en-1-ynyl)-2,8-dioxatricyclo[5.3.0.01,3]dec-5-en-4-ol is sourced from PubChem (CID 156581635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).