[(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

C18H22O6 — CID 102573508

IUPAC[(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
SMILESC=C(C(=C)[C@H]1C=C[C@H](OC(C)=O)CO1)[C@H]1C=C[C@H](OC(C)=O)CO1
InChIInChI=1S/C18H22O6/c1-11(17-7-5-15(9-21-17)23-13(3)19)12(2)18-8-6-16(10-22-18)24-14(4)20/h5-8,15-18H,1-2,9-10H2,3-4H3/t15-,16-,17+,18+/m0/s1
InChIKeySTIBBIBQPMANNE-WNRNVDISSA-N
MW334.37 g/mol
LogP1.87
Rot. Bonds5

About [(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

[(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 (PubChem CID 102573508) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102573508
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name[(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
SMILESC=C(C(=C)[C@H]1C=C[C@H](OC(C)=O)CO1)[C@H]1C=C[C@H](OC(C)=O)CO1
InChIInChI=1S/C18H22O6/c1-11(17-7-5-15(9-21-17)23-13(3)19)12(2)18-8-6-16(10-22-18)24-14(4)20/h5-8,15-18H,1-2,9-10H2,3-4H3/t15-,16-,17+,18+/m0/s1
InChIKeySTIBBIBQPMANNE-WNRNVDISSA-N
XLogP1.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
Hyptolide
CID 11485463
Pectinolide A
CID 10041041
Anamarine
CID 5477554
Spicigeroide
CID 10251859
[(2S,3R)-2-[(E)-non-1-en-3,5,7-triynyl]oxan-3-yl] acetate
CID 11242289
[(1R,4R,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-methylpropanoate
CID 162901013
[(2S,3S)-6-oxo-2-[(Z,3S,4S,6R)-3,4,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate
CID 163059530
[(2S,3S)-6-oxo-2-[(Z,3S,5R,6S)-3,5,6-triacetyloxyhept-1-enyl]-2,3-dihydropyran-3-yl] acetate
CID 11430236
10-Epi-anamarine
CID 45028006
[(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate
CID 10957980
[(3R,6R)-6-butyl-4-methyl-3,6-dihydro-2H-pyran-3-yl] acetate
CID 11974281

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(C(=C)[C@H]1C=C[C@H](OC(C)=O)CO1)[C@H]1C=C[C@H](OC(C)=O)CO1.
What is the InChIKey of [(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?
The InChIKey is STIBBIBQPMANNE-WNRNVDISSA-N. The full InChI is InChI=1S/C18H22O6/c1-11(17-7-5-15(9-21-17)23-13(3)19)12(2)18-8-6-16(10-22-18)24-14(4)20/h5-8,15-18H,1-2,9-10H2,3-4H3/t15-,16-,17+,18+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 334.37 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102573508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).