6-[(5S,6R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-5,6-dihydroxy-7-methylocta-1,3,7-trienyl]-4-methoxy-5-methylpyran-2-one

C23H32O8 — CID 156582594

IUPAC6-[(5S,6R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-5,6-dihydroxy-7-methylocta-1,3,7-trienyl]-4-methoxy-5-methylpyran-2-one
SMILESCOc1cc(=O)oc(C=CC=C[C@H](O)[C@H](O)C(C)=C[C@]2(C)O[C@H](C)[C@](C)(O)[C@H]2O)c1C
InChIInChI=1S/C23H32O8/c1-13(12-22(4)21(27)23(5,28)15(3)31-22)20(26)16(24)9-7-8-10-17-14(2)18(29-6)11-19(25)30-17/h7-12,15-16,20-21,24,26-28H,1-6H3/t15-,16+,20-,21+,22+,23+/m1/s1
InChIKeyDTZTTXBGVWLEMJ-ICBAHRFASA-N
MW436.50 g/mol
LogP1.48
Rot. Bonds7

About 6-[(5S,6R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-5,6-dihydroxy-7-methylocta-1,3,7-trienyl]-4-methoxy-5-methylpyran-2-one

6-[(5S,6R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-5,6-dihydroxy-7-methylocta-1,3,7-trienyl]-4-methoxy-5-methylpyran-2-one (PubChem CID 156582594) has the molecular formula C23H32O8 and a molecular weight of 436.50 g/mol. Its IUPAC name is 6-[(5S,6R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-5,6-dihydroxy-7-methylocta-1,3,7-trienyl]-4-methoxy-5-methylpyran-2-one.

Molecular Properties

Compound Name6-[(5S,6R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-5,6-dihydroxy-7-methylocta-1,3,7-trienyl]-4-methoxy-5-methylpyran-2-one
PubChem CID156582594
Molecular FormulaC23H32O8
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name6-[(5S,6R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-5,6-dihydroxy-7-methylocta-1,3,7-trienyl]-4-methoxy-5-methylpyran-2-one
SMILESCOc1cc(=O)oc(C=CC=C[C@H](O)[C@H](O)C(C)=C[C@]2(C)O[C@H](C)[C@](C)(O)[C@H]2O)c1C
InChIInChI=1S/C23H32O8/c1-13(12-22(4)21(27)23(5,28)15(3)31-22)20(26)16(24)9-7-8-10-17-14(2)18(29-6)11-19(25)30-17/h7-12,15-16,20-21,24,26-28H,1-6H3/t15-,16+,20-,21+,22+,23+/m1/s1
InChIKeyDTZTTXBGVWLEMJ-ICBAHRFASA-N
XLogP1.48
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(5S,6R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-5,6-dihydroxy-7-methylocta-1,3,7-trienyl]-4-methoxy-5-methylpyran-2-one?
The IUPAC name of 6-[(5S,6R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-5,6-dihydroxy-7-methylocta-1,3,7-trienyl]-4-methoxy-5-methylpyran-2-one (CID 156582594) is 6-[(5S,6R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-5,6-dihydroxy-7-methylocta-1,3,7-trienyl]-4-methoxy-5-methylpyran-2-one.
What is the SMILES notation for 6-[(5S,6R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-5,6-dihydroxy-7-methylocta-1,3,7-trienyl]-4-methoxy-5-methylpyran-2-one?
The canonical SMILES for 6-[(5S,6R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-5,6-dihydroxy-7-methylocta-1,3,7-trienyl]-4-methoxy-5-methylpyran-2-one is COc1cc(=O)oc(C=CC=C[C@H](O)[C@H](O)C(C)=C[C@]2(C)O[C@H](C)[C@](C)(O)[C@H]2O)c1C.
What is the InChIKey of 6-[(5S,6R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-5,6-dihydroxy-7-methylocta-1,3,7-trienyl]-4-methoxy-5-methylpyran-2-one?
The InChIKey is DTZTTXBGVWLEMJ-ICBAHRFASA-N. The full InChI is InChI=1S/C23H32O8/c1-13(12-22(4)21(27)23(5,28)15(3)31-22)20(26)16(24)9-7-8-10-17-14(2)18(29-6)11-19(25)30-17/h7-12,15-16,20-21,24,26-28H,1-6H3/t15-,16+,20-,21+,22+,23+/m1/s1.
What are the key properties of 6-[(5S,6R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-5,6-dihydroxy-7-methylocta-1,3,7-trienyl]-4-methoxy-5-methylpyran-2-one?
6-[(5S,6R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-5,6-dihydroxy-7-methylocta-1,3,7-trienyl]-4-methoxy-5-methylpyran-2-one has a molecular weight of 436.50 g/mol, XLogP of 1.48, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5S,6R)-8-[(2S,3R,4R,5R)-3,4-dihydroxy-2,4,5-trimethyloxolan-2-yl]-5,6-dihydroxy-7-methylocta-1,3,7-trienyl]-4-methoxy-5-methylpyran-2-one is sourced from PubChem (CID 156582594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).