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

C16H26O4 — CID 143024879

IUPAC(3S,6R)-2-but-2-ynyl-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran;ethane
SMILESCC.CC#CCC1O[C@H](CC2OCCO2)C=C[C@@H]1OC
InChIInChI=1S/C14H20O4.C2H6/c1-3-4-5-13-12(15-2)7-6-11(18-13)10-14-16-8-9-17-14;1-2/h6-7,11-14H,5,8-10H2,1-2H3;1-2H3/t11-,12-,13?;/m0./s1
InChIKeyUNRPVDHWFIYDIH-TVPPKBNJSA-N
MW282.38 g/mol
LogP2.53
Rot. Bonds4

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

(3S,6R)-2-but-2-ynyl-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran;ethane (PubChem CID 143024879) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3S,6R)-2-but-2-ynyl-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran;ethane.

Molecular Properties

Compound Name(3S,6R)-2-but-2-ynyl-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran;ethane
PubChem CID143024879
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(3S,6R)-2-but-2-ynyl-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran;ethane
SMILESCC.CC#CCC1O[C@H](CC2OCCO2)C=C[C@@H]1OC
InChIInChI=1S/C14H20O4.C2H6/c1-3-4-5-13-12(15-2)7-6-11(18-13)10-14-16-8-9-17-14;1-2/h6-7,11-14H,5,8-10H2,1-2H3;1-2H3/t11-,12-,13?;/m0./s1
InChIKeyUNRPVDHWFIYDIH-TVPPKBNJSA-N
XLogP2.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.53
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 (3S,6R)-2-but-2-ynyl-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran;ethane?
The IUPAC name of (3S,6R)-2-but-2-ynyl-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran;ethane (CID 143024879) is (3S,6R)-2-but-2-ynyl-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran;ethane.
What is the SMILES notation for (3S,6R)-2-but-2-ynyl-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran;ethane?
The canonical SMILES for (3S,6R)-2-but-2-ynyl-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran;ethane is CC.CC#CCC1O[C@H](CC2OCCO2)C=C[C@@H]1OC.
What is the InChIKey of (3S,6R)-2-but-2-ynyl-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran;ethane?
The InChIKey is UNRPVDHWFIYDIH-TVPPKBNJSA-N. The full InChI is InChI=1S/C14H20O4.C2H6/c1-3-4-5-13-12(15-2)7-6-11(18-13)10-14-16-8-9-17-14;1-2/h6-7,11-14H,5,8-10H2,1-2H3;1-2H3/t11-,12-,13?;/m0./s1.
What are the key properties of (3S,6R)-2-but-2-ynyl-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran;ethane?
(3S,6R)-2-but-2-ynyl-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran;ethane has a molecular weight of 282.38 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-2-but-2-ynyl-6-(1,3-dioxolan-2-ylmethyl)-3-methoxy-3,6-dihydro-2H-pyran;ethane is sourced from PubChem (CID 143024879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).