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

C17H30O4 — CID 143024884

IUPAC(3S,6R)-2-but-2-ynyl-3-methoxy-6-methyl-3,6-dihydro-2H-pyran;ethane;2-methyl-1,3-dioxolane
SMILESCC.CC#CCC1O[C@H](C)C=C[C@@H]1OC.CC1OCCO1
InChIInChI=1S/C11H16O2.C4H8O2.C2H6/c1-4-5-6-11-10(12-3)8-7-9(2)13-11;1-4-5-2-3-6-4;1-2/h7-11H,6H2,1-3H3;4H,2-3H2,1H3;1-2H3/t9-,10+,11?;;/m1../s1
InChIKeyZANWEDIGKDYQFA-PBCPDMKXSA-N
MW298.42 g/mol
LogP3.16
Rot. Bonds2

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

(3S,6R)-2-but-2-ynyl-3-methoxy-6-methyl-3,6-dihydro-2H-pyran;ethane;2-methyl-1,3-dioxolane (PubChem CID 143024884) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is (3S,6R)-2-but-2-ynyl-3-methoxy-6-methyl-3,6-dihydro-2H-pyran;ethane;2-methyl-1,3-dioxolane.

Molecular Properties

Compound Name(3S,6R)-2-but-2-ynyl-3-methoxy-6-methyl-3,6-dihydro-2H-pyran;ethane;2-methyl-1,3-dioxolane
PubChem CID143024884
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name(3S,6R)-2-but-2-ynyl-3-methoxy-6-methyl-3,6-dihydro-2H-pyran;ethane;2-methyl-1,3-dioxolane
SMILESCC.CC#CCC1O[C@H](C)C=C[C@@H]1OC.CC1OCCO1
InChIInChI=1S/C11H16O2.C4H8O2.C2H6/c1-4-5-6-11-10(12-3)8-7-9(2)13-11;1-4-5-2-3-6-4;1-2/h7-11H,6H2,1-3H3;4H,2-3H2,1H3;1-2H3/t9-,10+,11?;;/m1../s1
InChIKeyZANWEDIGKDYQFA-PBCPDMKXSA-N
XLogP3.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.16
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-3-methoxy-6-methyl-3,6-dihydro-2H-pyran;ethane;2-methyl-1,3-dioxolane?
The IUPAC name of (3S,6R)-2-but-2-ynyl-3-methoxy-6-methyl-3,6-dihydro-2H-pyran;ethane;2-methyl-1,3-dioxolane (CID 143024884) is (3S,6R)-2-but-2-ynyl-3-methoxy-6-methyl-3,6-dihydro-2H-pyran;ethane;2-methyl-1,3-dioxolane.
What is the SMILES notation for (3S,6R)-2-but-2-ynyl-3-methoxy-6-methyl-3,6-dihydro-2H-pyran;ethane;2-methyl-1,3-dioxolane?
The canonical SMILES for (3S,6R)-2-but-2-ynyl-3-methoxy-6-methyl-3,6-dihydro-2H-pyran;ethane;2-methyl-1,3-dioxolane is CC.CC#CCC1O[C@H](C)C=C[C@@H]1OC.CC1OCCO1.
What is the InChIKey of (3S,6R)-2-but-2-ynyl-3-methoxy-6-methyl-3,6-dihydro-2H-pyran;ethane;2-methyl-1,3-dioxolane?
The InChIKey is ZANWEDIGKDYQFA-PBCPDMKXSA-N. The full InChI is InChI=1S/C11H16O2.C4H8O2.C2H6/c1-4-5-6-11-10(12-3)8-7-9(2)13-11;1-4-5-2-3-6-4;1-2/h7-11H,6H2,1-3H3;4H,2-3H2,1H3;1-2H3/t9-,10+,11?;;/m1../s1.
What are the key properties of (3S,6R)-2-but-2-ynyl-3-methoxy-6-methyl-3,6-dihydro-2H-pyran;ethane;2-methyl-1,3-dioxolane?
(3S,6R)-2-but-2-ynyl-3-methoxy-6-methyl-3,6-dihydro-2H-pyran;ethane;2-methyl-1,3-dioxolane has a molecular weight of 298.42 g/mol, XLogP of 3.16, 2 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-3-methoxy-6-methyl-3,6-dihydro-2H-pyran;ethane;2-methyl-1,3-dioxolane is sourced from PubChem (CID 143024884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).