[(2R,3S,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate

C14H18O5 — CID 134930975

IUPAC[(2R,3S,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate
SMILESCC#C[C@]1(C)C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C14H18O5/c1-5-7-14(4)8-6-12(18-11(3)16)13(19-14)9-17-10(2)15/h6,8,12-13H,9H2,1-4H3/t12-,13+,14+/m0/s1
InChIKeyQMHLPJAIISFRTM-BFHYXJOUSA-N
MW266.29 g/mol
LogP1.22
Rot. Bonds3

About [(2R,3S,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate (PubChem CID 134930975) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate
PubChem CID134930975
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate
SMILESCC#C[C@]1(C)C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C14H18O5/c1-5-7-14(4)8-6-12(18-11(3)16)13(19-14)9-17-10(2)15/h6,8,12-13H,9H2,1-4H3/t12-,13+,14+/m0/s1
InChIKeyQMHLPJAIISFRTM-BFHYXJOUSA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate (CID 134930975) is [(2R,3S,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate is CC#C[C@]1(C)C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate?
The InChIKey is QMHLPJAIISFRTM-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H18O5/c1-5-7-14(4)8-6-12(18-11(3)16)13(19-14)9-17-10(2)15/h6,8,12-13H,9H2,1-4H3/t12-,13+,14+/m0/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate has a molecular weight of 266.29 g/mol, XLogP of 1.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-methyl-6-prop-1-ynyl-2,3-dihydropyran-2-yl]methyl acetate is sourced from PubChem (CID 134930975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).