[(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C19H20O6 — CID 6612652

IUPAC[(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC#C[C@H](O[C@@H]1C=C[C@H](OC(C)=O)C(COC(C)=O)O1)c1ccccc1
InChIInChI=1S/C19H20O6/c1-4-16(15-8-6-5-7-9-15)24-19-11-10-17(23-14(3)21)18(25-19)12-22-13(2)20/h1,5-11,16-19H,12H2,2-3H3/t16-,17-,18?,19-/m0/s1
InChIKeyDCZRWALRPDXWDP-WPOPZESYSA-N
MW344.36 g/mol
LogP2.15
Rot. Bonds6

About [(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 6612652) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is [(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID6612652
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name[(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC#C[C@H](O[C@@H]1C=C[C@H](OC(C)=O)C(COC(C)=O)O1)c1ccccc1
InChIInChI=1S/C19H20O6/c1-4-16(15-8-6-5-7-9-15)24-19-11-10-17(23-14(3)21)18(25-19)12-22-13(2)20/h1,5-11,16-19H,12H2,2-3H3/t16-,17-,18?,19-/m0/s1
InChIKeyDCZRWALRPDXWDP-WPOPZESYSA-N
XLogP2.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
(3-acetyloxy-6-prop-2-ynoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14214897
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(2R,3S)-3-acetyloxy-6-but-3-ynoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 15143759
[3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6709735
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(2R,3S,6R)-3-acetyloxy-6-(1-ethynylcyclohexyl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 132839492
[(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134974820
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10936603

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 6612652) is [(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C#C[C@H](O[C@@H]1C=C[C@H](OC(C)=O)C(COC(C)=O)O1)c1ccccc1.
What is the InChIKey of [(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is DCZRWALRPDXWDP-WPOPZESYSA-N. The full InChI is InChI=1S/C19H20O6/c1-4-16(15-8-6-5-7-9-15)24-19-11-10-17(23-14(3)21)18(25-19)12-22-13(2)20/h1,5-11,16-19H,12H2,2-3H3/t16-,17-,18?,19-/m0/s1.
What are the key properties of [(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 344.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3-acetyloxy-6-[(1S)-1-phenylprop-2-ynoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 6612652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).