(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran

C13H18O4 — CID 59026958

IUPAC(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran
SMILESC#CC[C@H]1O[C@H](CC2OCCO2)C=C[C@@H]1OC
InChIInChI=1S/C13H18O4/c1-3-4-12-11(14-2)6-5-10(17-12)9-13-15-7-8-16-13/h1,5-6,10-13H,4,7-9H2,2H3/t10-,11-,12+/m0/s1
InChIKeyADEBQLQBZJKUDG-SDDRHHMPSA-N
MW238.28 g/mol
LogP1.11
Rot. Bonds4

About (2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran

(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran (PubChem CID 59026958) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is (2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran
PubChem CID59026958
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran
SMILESC#CC[C@H]1O[C@H](CC2OCCO2)C=C[C@@H]1OC
InChIInChI=1S/C13H18O4/c1-3-4-12-11(14-2)6-5-10(17-12)9-13-15-7-8-16-13/h1,5-6,10-13H,4,7-9H2,2H3/t10-,11-,12+/m0/s1
InChIKeyADEBQLQBZJKUDG-SDDRHHMPSA-N
XLogP1.11
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.11
H-Bond Donors ≤ 50
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 (2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran?
The IUPAC name of (2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran (CID 59026958) is (2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran?
The canonical SMILES for (2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran is C#CC[C@H]1O[C@H](CC2OCCO2)C=C[C@@H]1OC.
What is the InChIKey of (2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran?
The InChIKey is ADEBQLQBZJKUDG-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-4-12-11(14-2)6-5-10(17-12)9-13-15-7-8-16-13/h1,5-6,10-13H,4,7-9H2,2H3/t10-,11-,12+/m0/s1.
What are the key properties of (2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran?
(2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran has a molecular weight of 238.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R)-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-2-prop-2-ynyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 59026958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).