[(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C21H26O7 — CID 134930928

IUPAC[(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=C(C(=C)[C@H]1C=C[C@H](OC(C)=O)CO1)[C@@H]1C=C[C@H](C(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C21H26O7/c1-12(19-8-6-17(10-26-19)27-16(5)24)13(2)20-9-7-18(14(3)22)21(28-20)11-25-15(4)23/h6-9,17-21H,1-2,10-11H2,3-5H3/t17-,18+,19+,20-,21+/m0/s1
InChIKeyPKLPCOGRDFKUDM-XIYVOTBMSA-N
MW390.43 g/mol
LogP2.08
Rot. Bonds7

About [(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134930928) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is [(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134930928
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name[(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESC=C(C(=C)[C@H]1C=C[C@H](OC(C)=O)CO1)[C@@H]1C=C[C@H](C(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C21H26O7/c1-12(19-8-6-17(10-26-19)27-16(5)24)13(2)20-9-7-18(14(3)22)21(28-20)11-25-15(4)23/h6-9,17-21H,1-2,10-11H2,3-5H3/t17-,18+,19+,20-,21+/m0/s1
InChIKeyPKLPCOGRDFKUDM-XIYVOTBMSA-N
XLogP2.08
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate
CID 162901013
methyl 2-[(3R,6S)-6-(2-oxopropyl)-3,6-dihydro-2H-pyran-3-yl]acetate
CID 11009241
[(3S,6R)-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-3-yl] acetate
CID 102573508
[(2S,3S,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134882491
ethyl 2-[[(2S,3S,6R)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate
CID 134882603
ethyl 2-[[(2S,3S,6S)-3-acetyl-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]methyl]prop-2-enoate
CID 134927847
[(2S,3R,6S)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928855
[(2R,3R,6S)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928856
[(2S,3S,6S)-3-acetyl-6-(1-trimethylsilylpropa-1,2-dienyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134929139
[(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134995492
[(2S,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134995705
(3-Methyl-4-oxopentan-2-yl) 2-cyclohexa-1,5-dien-1-yl-2-methoxyacetate
CID 144634932

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134930928) is [(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is C=C(C(=C)[C@H]1C=C[C@H](OC(C)=O)CO1)[C@@H]1C=C[C@H](C(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is PKLPCOGRDFKUDM-XIYVOTBMSA-N. The full InChI is InChI=1S/C21H26O7/c1-12(19-8-6-17(10-26-19)27-16(5)24)13(2)20-9-7-18(14(3)22)21(28-20)11-25-15(4)23/h6-9,17-21H,1-2,10-11H2,3-5H3/t17-,18+,19+,20-,21+/m0/s1.
What are the key properties of [(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 390.43 g/mol, XLogP of 2.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S)-3-acetyl-6-[3-[(3S,6R)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]buta-1,3-dien-2-yl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134930928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).