[(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate

C22H34O10 — CID 44576036

IUPAC[(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CC=C(CO)[C@@]12C
InChIInChI=1S/C22H34O10/c1-11(2)6-16(25)32-21-22(3)13(7-23)4-5-14(22)12(10-30-21)9-29-20-19(28)18(27)17(26)15(8-24)31-20/h4,10-11,14-15,17-21,23-24,26-28H,5-9H2,1-3H3/t14-,15+,17+,18-,19+,20+,21-,22+/m0/s1
InChIKeyKDLVLOOLZKBQEV-WVJNYEJGSA-N
MW458.50 g/mol
LogP-0.42
Rot. Bonds8

About [(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate

[(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate (PubChem CID 44576036) has the molecular formula C22H34O10 and a molecular weight of 458.50 g/mol. Its IUPAC name is [(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
PubChem CID44576036
Molecular FormulaC22H34O10
Molecular Weight458.50 g/mol
Exact Mass458.22
IUPAC Name[(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
SMILESCC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CC=C(CO)[C@@]12C
InChIInChI=1S/C22H34O10/c1-11(2)6-16(25)32-21-22(3)13(7-23)4-5-14(22)12(10-30-21)9-29-20-19(28)18(27)17(26)15(8-24)31-20/h4,10-11,14-15,17-21,23-24,26-28H,5-9H2,1-3H3/t14-,15+,17+,18-,19+,20+,21-,22+/m0/s1
InChIKeyKDLVLOOLZKBQEV-WVJNYEJGSA-N
XLogP-0.42
TPSA155.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate with MolForge

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Related Compounds

Asperuloside
CID 84298
Geniposide
CID 107848
Geniposidic Acid
CID 443354
Gardenoside
CID 442423
Genipin Gentiobioside
CID 3082301
Asperulosidic Acid
CID 11968867
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
Galioside
CID 185774
Scandoside, methyl ester
CID 442433

Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate?
The IUPAC name of [(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate (CID 44576036) is [(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate.
What is the SMILES notation for [(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate?
The canonical SMILES for [(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate is CC(C)CC(=O)O[C@@H]1OC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2CC=C(CO)[C@@]12C.
What is the InChIKey of [(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate?
The InChIKey is KDLVLOOLZKBQEV-WVJNYEJGSA-N. The full InChI is InChI=1S/C22H34O10/c1-11(2)6-16(25)32-21-22(3)13(7-23)4-5-14(22)12(10-30-21)9-29-20-19(28)18(27)17(26)15(8-24)31-20/h4,10-11,14-15,17-21,23-24,26-28H,5-9H2,1-3H3/t14-,15+,17+,18-,19+,20+,21-,22+/m0/s1.
What are the key properties of [(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate?
[(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate has a molecular weight of 458.50 g/mol, XLogP of -0.42, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,7aS)-7-(hydroxymethyl)-7a-methyl-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5-dihydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate is sourced from PubChem (CID 44576036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).