9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2,15-dioxapentacyclo[10.5.0.01,5.06,10.014,16]heptadec-11-ene-4,13,17-trione

C21H24O6 — CID 162865736

IUPAC9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2,15-dioxapentacyclo[10.5.0.01,5.06,10.014,16]heptadec-11-ene-4,13,17-trione
SMILESCC(C)=CC1OC23C(=O)C4OC4C(=O)C2=CC2C(CCC2(C)O)C3(C)C1=O
InChIInChI=1S/C21H24O6/c1-9(2)7-13-17(23)20(4)10-5-6-19(3,25)11(10)8-12-14(22)15-16(26-15)18(24)21(12,20)27-13/h7-8,10-11,13,15-16,25H,5-6H2,1-4H3
InChIKeyVHUQMNTVPSYOHV-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.30
Rot. Bonds1

About 9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2,15-dioxapentacyclo[10.5.0.01,5.06,10.014,16]heptadec-11-ene-4,13,17-trione

9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2,15-dioxapentacyclo[10.5.0.01,5.06,10.014,16]heptadec-11-ene-4,13,17-trione (PubChem CID 162865736) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is 9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2,15-dioxapentacyclo[10.5.0.01,5.06,10.014,16]heptadec-11-ene-4,13,17-trione.

Molecular Properties

Compound Name9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2,15-dioxapentacyclo[10.5.0.01,5.06,10.014,16]heptadec-11-ene-4,13,17-trione
PubChem CID162865736
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2,15-dioxapentacyclo[10.5.0.01,5.06,10.014,16]heptadec-11-ene-4,13,17-trione
SMILESCC(C)=CC1OC23C(=O)C4OC4C(=O)C2=CC2C(CCC2(C)O)C3(C)C1=O
InChIInChI=1S/C21H24O6/c1-9(2)7-13-17(23)20(4)10-5-6-19(3,25)11(10)8-12-14(22)15-16(26-15)18(24)21(12,20)27-13/h7-8,10-11,13,15-16,25H,5-6H2,1-4H3
InChIKeyVHUQMNTVPSYOHV-UHFFFAOYSA-N
XLogP1.30
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2,15-dioxapentacyclo[10.5.0.01,5.06,10.014,16]heptadec-11-ene-4,13,17-trione?
The IUPAC name of 9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2,15-dioxapentacyclo[10.5.0.01,5.06,10.014,16]heptadec-11-ene-4,13,17-trione (CID 162865736) is 9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2,15-dioxapentacyclo[10.5.0.01,5.06,10.014,16]heptadec-11-ene-4,13,17-trione.
What is the SMILES notation for 9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2,15-dioxapentacyclo[10.5.0.01,5.06,10.014,16]heptadec-11-ene-4,13,17-trione?
The canonical SMILES for 9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2,15-dioxapentacyclo[10.5.0.01,5.06,10.014,16]heptadec-11-ene-4,13,17-trione is CC(C)=CC1OC23C(=O)C4OC4C(=O)C2=CC2C(CCC2(C)O)C3(C)C1=O.
What is the InChIKey of 9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2,15-dioxapentacyclo[10.5.0.01,5.06,10.014,16]heptadec-11-ene-4,13,17-trione?
The InChIKey is VHUQMNTVPSYOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-9(2)7-13-17(23)20(4)10-5-6-19(3,25)11(10)8-12-14(22)15-16(26-15)18(24)21(12,20)27-13/h7-8,10-11,13,15-16,25H,5-6H2,1-4H3.
What are the key properties of 9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2,15-dioxapentacyclo[10.5.0.01,5.06,10.014,16]heptadec-11-ene-4,13,17-trione?
9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2,15-dioxapentacyclo[10.5.0.01,5.06,10.014,16]heptadec-11-ene-4,13,17-trione has a molecular weight of 372.42 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-5,9-dimethyl-3-(2-methylprop-1-enyl)-2,15-dioxapentacyclo[10.5.0.01,5.06,10.014,16]heptadec-11-ene-4,13,17-trione is sourced from PubChem (CID 162865736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).