(11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one

C25H22O7 — CID 154496033

IUPAC(11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one
SMILESCC(C)=C[C@H]1Oc2cc(O)c(O)cc2-c2oc3cc4c(c(O)c3c(=O)c21)C=CC(C)(C)O4
InChIInChI=1S/C25H22O7/c1-11(2)7-18-21-23(29)20-19(10-17-12(22(20)28)5-6-25(3,4)32-17)31-24(21)13-8-14(26)15(27)9-16(13)30-18/h5-10,18,26-28H,1-4H3/t18-/m1/s1
InChIKeyWCKLKGPVAVYYFW-GOSISDBHSA-N
MW434.44 g/mol
LogP5.16
Rot. Bonds1

About (11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one

(11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one (PubChem CID 154496033) has the molecular formula C25H22O7 and a molecular weight of 434.44 g/mol. Its IUPAC name is (11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one.

Molecular Properties

Compound Name(11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one
PubChem CID154496033
Molecular FormulaC25H22O7
Molecular Weight434.44 g/mol
Exact Mass434.14
IUPAC Name(11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one
SMILESCC(C)=C[C@H]1Oc2cc(O)c(O)cc2-c2oc3cc4c(c(O)c3c(=O)c21)C=CC(C)(C)O4
InChIInChI=1S/C25H22O7/c1-11(2)7-18-21-23(29)20-19(10-17-12(22(20)28)5-6-25(3,4)32-17)31-24(21)13-8-14(26)15(27)9-16(13)30-18/h5-10,18,26-28H,1-4H3/t18-/m1/s1
InChIKeyWCKLKGPVAVYYFW-GOSISDBHSA-N
XLogP5.16
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one?
The IUPAC name of (11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one (CID 154496033) is (11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one.
What is the SMILES notation for (11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one?
The canonical SMILES for (11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one is CC(C)=C[C@H]1Oc2cc(O)c(O)cc2-c2oc3cc4c(c(O)c3c(=O)c21)C=CC(C)(C)O4.
What is the InChIKey of (11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one?
The InChIKey is WCKLKGPVAVYYFW-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22O7/c1-11(2)7-18-21-23(29)20-19(10-17-12(22(20)28)5-6-25(3,4)32-17)31-24(21)13-8-14(26)15(27)9-16(13)30-18/h5-10,18,26-28H,1-4H3/t18-/m1/s1.
What are the key properties of (11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one?
(11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one has a molecular weight of 434.44 g/mol, XLogP of 5.16, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-6,7,15-trihydroxy-19,19-dimethyl-11-(2-methylprop-1-enyl)-2,10,20-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,14,16(21),17-octaen-13-one is sourced from PubChem (CID 154496033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).