[(2S,3S)-3-[(E)-3,3-diacetyloxyprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate

C16H22O7 — CID 11056477

IUPAC[(2S,3S)-3-[(E)-3,3-diacetyloxyprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C)=CC[C@H]1/C=C/C(OC(C)=O)OC(C)=O
InChIInChI=1S/C16H22O7/c1-10-5-6-14(15(21-10)9-20-11(2)17)7-8-16(22-12(3)18)23-13(4)19/h5,7-8,14-16H,6,9H2,1-4H3/b8-7+/t14-,15+/m0/s1
InChIKeyPLCYSSYKALKRRQ-MHKRFPNSSA-N
MW326.35 g/mol
LogP1.87
Rot. Bonds6

About [(2S,3S)-3-[(E)-3,3-diacetyloxyprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,3S)-3-[(E)-3,3-diacetyloxyprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 11056477) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is [(2S,3S)-3-[(E)-3,3-diacetyloxyprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S)-3-[(E)-3,3-diacetyloxyprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID11056477
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Name[(2S,3S)-3-[(E)-3,3-diacetyloxyprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1OC(C)=CC[C@H]1/C=C/C(OC(C)=O)OC(C)=O
InChIInChI=1S/C16H22O7/c1-10-5-6-14(15(21-10)9-20-11(2)17)7-8-16(22-12(3)18)23-13(4)19/h5,7-8,14-16H,6,9H2,1-4H3/b8-7+/t14-,15+/m0/s1
InChIKeyPLCYSSYKALKRRQ-MHKRFPNSSA-N
XLogP1.87
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(E)-3,3-diacetyloxyprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3S)-3-[(E)-3,3-diacetyloxyprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate (CID 11056477) is [(2S,3S)-3-[(E)-3,3-diacetyloxyprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S)-3-[(E)-3,3-diacetyloxyprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S)-3-[(E)-3,3-diacetyloxyprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1OC(C)=CC[C@H]1/C=C/C(OC(C)=O)OC(C)=O.
What is the InChIKey of [(2S,3S)-3-[(E)-3,3-diacetyloxyprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is PLCYSSYKALKRRQ-MHKRFPNSSA-N. The full InChI is InChI=1S/C16H22O7/c1-10-5-6-14(15(21-10)9-20-11(2)17)7-8-16(22-12(3)18)23-13(4)19/h5,7-8,14-16H,6,9H2,1-4H3/b8-7+/t14-,15+/m0/s1.
What are the key properties of [(2S,3S)-3-[(E)-3,3-diacetyloxyprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3S)-3-[(E)-3,3-diacetyloxyprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 326.35 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(E)-3,3-diacetyloxyprop-1-enyl]-6-methyl-3,4-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 11056477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).