[(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate

C25H32O8 — CID 163079196

IUPAC[(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate
SMILESCC[C@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](O)[C@](O)(CC(=O)/C=C/c3ccc(O)cc3)[C@@H]12
InChIInChI=1S/C25H32O8/c1-3-15(2)10-22(30)33-24-23-20(17(13-26)14-32-24)11-21(29)25(23,31)12-19(28)9-6-16-4-7-18(27)8-5-16/h4-9,14-15,20-21,23-24,26-27,29,31H,3,10-13H2,1-2H3/b9-6+/t15-,20+,21-,23+,24-,25+/m0/s1
InChIKeyDOXMOACLBJXJMH-IGODNRIBSA-N
MW460.52 g/mol
LogP2.30
Rot. Bonds9

About [(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate

[(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate (PubChem CID 163079196) has the molecular formula C25H32O8 and a molecular weight of 460.52 g/mol. Its IUPAC name is [(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate.

Molecular Properties

Compound Name[(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate
PubChem CID163079196
Molecular FormulaC25H32O8
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name[(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate
SMILESCC[C@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](O)[C@](O)(CC(=O)/C=C/c3ccc(O)cc3)[C@@H]12
InChIInChI=1S/C25H32O8/c1-3-15(2)10-22(30)33-24-23-20(17(13-26)14-32-24)11-21(29)25(23,31)12-19(28)9-6-16-4-7-18(27)8-5-16/h4-9,14-15,20-21,23-24,26-27,29,31H,3,10-13H2,1-2H3/b9-6+/t15-,20+,21-,23+,24-,25+/m0/s1
InChIKeyDOXMOACLBJXJMH-IGODNRIBSA-N
XLogP2.30
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate?
The IUPAC name of [(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate (CID 163079196) is [(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate.
What is the SMILES notation for [(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate?
The canonical SMILES for [(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate is CC[C@H](C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](O)[C@](O)(CC(=O)/C=C/c3ccc(O)cc3)[C@@H]12.
What is the InChIKey of [(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate?
The InChIKey is DOXMOACLBJXJMH-IGODNRIBSA-N. The full InChI is InChI=1S/C25H32O8/c1-3-15(2)10-22(30)33-24-23-20(17(13-26)14-32-24)11-21(29)25(23,31)12-19(28)9-6-16-4-7-18(27)8-5-16/h4-9,14-15,20-21,23-24,26-27,29,31H,3,10-13H2,1-2H3/b9-6+/t15-,20+,21-,23+,24-,25+/m0/s1.
What are the key properties of [(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate?
[(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate has a molecular weight of 460.52 g/mol, XLogP of 2.30, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aS,6S,7S,7aS)-6,7-dihydroxy-4-(hydroxymethyl)-7-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] (3S)-3-methylpentanoate is sourced from PubChem (CID 163079196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).