4-hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one

C21H32O9 — CID 75528900

IUPAC4-hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one
SMILESC=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12
InChIInChI=1S/C21H32O9/c1-9(14-10(2)7-12-15(17(14)24)11(3)20(27)29-12)5-4-6-28-21-19(26)18(25)16(23)13(8-22)30-21/h9,12-13,15-19,21-26H,3-8H2,1-2H3/t9?,12?,13-,15?,16-,17?,18+,19-,21-/m1/s1
InChIKeyHYMAKZYMIDUXML-BTUKQMCYSA-N
MW428.48 g/mol
LogP-0.60
Rot. Bonds7

About 4-hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one

4-hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 75528900) has the molecular formula C21H32O9 and a molecular weight of 428.48 g/mol. Its IUPAC name is 4-hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one
PubChem CID75528900
Molecular FormulaC21H32O9
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC Name4-hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one
SMILESC=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12
InChIInChI=1S/C21H32O9/c1-9(14-10(2)7-12-15(17(14)24)11(3)20(27)29-12)5-4-6-28-21-19(26)18(25)16(23)13(8-22)30-21/h9,12-13,15-19,21-26H,3-8H2,1-2H3/t9?,12?,13-,15?,16-,17?,18+,19-,21-/m1/s1
InChIKeyHYMAKZYMIDUXML-BTUKQMCYSA-N
XLogP-0.60
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 5-0.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of 4-hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one (CID 75528900) is 4-hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for 4-hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for 4-hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one is C=C1C(=O)OC2CC(C)=C(C(C)CCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O)C12.
What is the InChIKey of 4-hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is HYMAKZYMIDUXML-BTUKQMCYSA-N. The full InChI is InChI=1S/C21H32O9/c1-9(14-10(2)7-12-15(17(14)24)11(3)20(27)29-12)5-4-6-28-21-19(26)18(25)16(23)13(8-22)30-21/h9,12-13,15-19,21-26H,3-8H2,1-2H3/t9?,12?,13-,15?,16-,17?,18+,19-,21-/m1/s1.
What are the key properties of 4-hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one?
4-hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 428.48 g/mol, XLogP of -0.60, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-methyl-3-methylidene-5-[5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentan-2-yl]-3a,4,7,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 75528900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).