8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione

C23H26O6 — CID 123980464

IUPAC8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione
SMILESCC(=CCC12OC(C)(C)C3CC(CC4C(=O)c5c(O)cccc5OC431)C2=O)CO
InChIInChI=1S/C23H26O6/c1-12(11-24)7-8-22-20(27)13-9-14-19(26)18-15(25)5-4-6-16(18)28-23(14,22)17(10-13)21(2,3)29-22/h4-7,13-14,17,24-25H,8-11H2,1-3H3
InChIKeyCMXYZEPHQJQIMJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.81
Rot. Bonds3

About 8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione

8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione (PubChem CID 123980464) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is 8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione.

Molecular Properties

Compound Name8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione
PubChem CID123980464
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione
SMILESCC(=CCC12OC(C)(C)C3CC(CC4C(=O)c5c(O)cccc5OC431)C2=O)CO
InChIInChI=1S/C23H26O6/c1-12(11-24)7-8-22-20(27)13-9-14-19(26)18-15(25)5-4-6-16(18)28-23(14,22)17(10-13)21(2,3)29-22/h4-7,13-14,17,24-25H,8-11H2,1-3H3
InChIKeyCMXYZEPHQJQIMJ-UHFFFAOYSA-N
XLogP2.81
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione?
The IUPAC name of 8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione (CID 123980464) is 8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione.
What is the SMILES notation for 8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione?
The canonical SMILES for 8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione is CC(=CCC12OC(C)(C)C3CC(CC4C(=O)c5c(O)cccc5OC431)C2=O)CO.
What is the InChIKey of 8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione?
The InChIKey is CMXYZEPHQJQIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-12(11-24)7-8-22-20(27)13-9-14-19(26)18-15(25)5-4-6-16(18)28-23(14,22)17(10-13)21(2,3)29-22/h4-7,13-14,17,24-25H,8-11H2,1-3H3.
What are the key properties of 8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione?
8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione has a molecular weight of 398.46 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-15-(4-hydroxy-3-methylbut-2-enyl)-17,17-dimethyl-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8-triene-10,14-dione is sourced from PubChem (CID 123980464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).