15-Demethyl plumieride

C20H24O12 — CID 453214

IUPACmethyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
SMILESCOC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]23C=C(C(=O)O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChIInChI=1S/C20H24O12/c1-28-17(27)10-7-29-18(31-19-15(25)14(24)13(23)11(6-22)30-19)12-9(10)2-3-20(12)4-8(5-21)16(26)32-20/h2-4,7,9,11-15,18-19,21-25H,5-6H2,1H3/t9-,11-,12-,13-,14+,15-,18+,19+,20-/m1/s1
InChIKeyXFIOZCMKPNZOII-RJMCEWFISA-N
MW456.40 g/mol
LogP-1.60
Rot. Bonds6

About 15-Demethyl plumieride

15-Demethyl plumieride (PubChem CID 453214) has the molecular formula C20H24O12 and a molecular weight of 456.40 g/mol. Its IUPAC name is methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.

Molecular Properties

Compound Name15-Demethyl plumieride
PubChem CID453214
Molecular FormulaC20H24O12
Molecular Weight456.40 g/mol
Exact Mass456.13
IUPAC Namemethyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
SMILESCOC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]23C=C(C(=O)O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChIInChI=1S/C20H24O12/c1-28-17(27)10-7-29-18(31-19-15(25)14(24)13(23)11(6-22)30-19)12-9(10)2-3-20(12)4-8(5-21)16(26)32-20/h2-4,7,9,11-15,18-19,21-25H,5-6H2,1H3/t9-,11-,12-,13-,14+,15-,18+,19+,20-/m1/s1
InChIKeyXFIOZCMKPNZOII-RJMCEWFISA-N
XLogP-1.60
TPSA181.00 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms32
Complexity865

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 5-1.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Asperuloside
CID 84298
Geniposide
CID 107848
Geniposidic Acid
CID 443354
Monotropein
CID 73466
Gardenoside
CID 442423
Genipin Gentiobioside
CID 3082301
Asperulosidic Acid
CID 11968867
Plumieride
CID 72319
Oleoside
CID 101042548
methyl 7-hydroxy-7-(hydroxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 100058
Theviridoside
CID 179396
Daphylloside
CID 21602024

Frequently Asked Questions

What is the IUPAC name of 15-Demethyl plumieride?
The IUPAC name of 15-Demethyl plumieride (CID 453214) is methyl (1S,4aS,7R,7aS)-4'-(hydroxymethyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.
What is the SMILES notation for 15-Demethyl plumieride?
The canonical SMILES for 15-Demethyl plumieride is COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@@]23C=C(C(=O)O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O.
What is the InChIKey of 15-Demethyl plumieride?
The InChIKey is XFIOZCMKPNZOII-RJMCEWFISA-N. The full InChI is InChI=1S/C20H24O12/c1-28-17(27)10-7-29-18(31-19-15(25)14(24)13(23)11(6-22)30-19)12-9(10)2-3-20(12)4-8(5-21)16(26)32-20/h2-4,7,9,11-15,18-19,21-25H,5-6H2,1H3/t9-,11-,12-,13-,14+,15-,18+,19+,20-/m1/s1.
What are the key properties of 15-Demethyl plumieride?
15-Demethyl plumieride has a molecular weight of 456.40 g/mol, XLogP of -1.60, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 15-Demethyl plumieride is sourced from PubChem (CID 453214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).