(4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane;(3S,4R,5R)-4-methyloct-1-en-7-yne-3,5-diol

C21H32O4 — CID 159510614

IUPAC(4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane;(3S,4R,5R)-4-methyloct-1-en-7-yne-3,5-diol
SMILESC#CC[C@@H](O)[C@@H](C)[C@@H](O)C=C.C#CC[C@H]1OC(C)(C)O[C@@H](C=C)[C@@H]1C
InChIInChI=1S/C12H18O2.C9H14O2/c1-6-8-11-9(3)10(7-2)13-12(4,5)14-11;1-4-6-9(11)7(3)8(10)5-2/h1,7,9-11H,2,8H2,3-5H3;1,5,7-11H,2,6H2,3H3/t9-,10-,11+;7-,8-,9+/m00/s1
InChIKeyMAOAGNIPQWCMDO-VEFZRXFESA-N
MW348.48 g/mol
LogP2.91
Rot. Bonds6

About (4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane;(3S,4R,5R)-4-methyloct-1-en-7-yne-3,5-diol

(4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane;(3S,4R,5R)-4-methyloct-1-en-7-yne-3,5-diol (PubChem CID 159510614) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane;(3S,4R,5R)-4-methyloct-1-en-7-yne-3,5-diol.

Molecular Properties

Compound Name(4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane;(3S,4R,5R)-4-methyloct-1-en-7-yne-3,5-diol
PubChem CID159510614
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane;(3S,4R,5R)-4-methyloct-1-en-7-yne-3,5-diol
SMILESC#CC[C@@H](O)[C@@H](C)[C@@H](O)C=C.C#CC[C@H]1OC(C)(C)O[C@@H](C=C)[C@@H]1C
InChIInChI=1S/C12H18O2.C9H14O2/c1-6-8-11-9(3)10(7-2)13-12(4,5)14-11;1-4-6-9(11)7(3)8(10)5-2/h1,7,9-11H,2,8H2,3-5H3;1,5,7-11H,2,6H2,3H3/t9-,10-,11+;7-,8-,9+/m00/s1
InChIKeyMAOAGNIPQWCMDO-VEFZRXFESA-N
XLogP2.91
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
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 (4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane;(3S,4R,5R)-4-methyloct-1-en-7-yne-3,5-diol?
The IUPAC name of (4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane;(3S,4R,5R)-4-methyloct-1-en-7-yne-3,5-diol (CID 159510614) is (4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane;(3S,4R,5R)-4-methyloct-1-en-7-yne-3,5-diol.
What is the SMILES notation for (4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane;(3S,4R,5R)-4-methyloct-1-en-7-yne-3,5-diol?
The canonical SMILES for (4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane;(3S,4R,5R)-4-methyloct-1-en-7-yne-3,5-diol is C#CC[C@@H](O)[C@@H](C)[C@@H](O)C=C.C#CC[C@H]1OC(C)(C)O[C@@H](C=C)[C@@H]1C.
What is the InChIKey of (4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane;(3S,4R,5R)-4-methyloct-1-en-7-yne-3,5-diol?
The InChIKey is MAOAGNIPQWCMDO-VEFZRXFESA-N. The full InChI is InChI=1S/C12H18O2.C9H14O2/c1-6-8-11-9(3)10(7-2)13-12(4,5)14-11;1-4-6-9(11)7(3)8(10)5-2/h1,7,9-11H,2,8H2,3-5H3;1,5,7-11H,2,6H2,3H3/t9-,10-,11+;7-,8-,9+/m00/s1.
What are the key properties of (4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane;(3S,4R,5R)-4-methyloct-1-en-7-yne-3,5-diol?
(4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane;(3S,4R,5R)-4-methyloct-1-en-7-yne-3,5-diol has a molecular weight of 348.48 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-4-ethenyl-2,2,5-trimethyl-6-prop-2-ynyl-1,3-dioxane;(3S,4R,5R)-4-methyloct-1-en-7-yne-3,5-diol is sourced from PubChem (CID 159510614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).