(4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one

C18H19NO6 — CID 87995156

IUPAC(4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
SMILESC[C@@H]1C[C@H]2O[C@H]2/C=C/C=C/C(=NO)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H19NO6/c1-10-6-16-15(25-16)5-3-2-4-12(19-23)7-11-8-13(20)9-14(21)17(11)18(22)24-10/h2-5,8-10,15-16,20-21,23H,6-7H2,1H3/b4-2+,5-3+,19-12?/t10-,15+,16-/m1/s1
InChIKeyXGYXHLARGIWLQS-GDWGHMCTSA-N
MW345.35 g/mol
LogP2.30
Rot. Bonds

About (4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one

(4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one (PubChem CID 87995156) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is (4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one.

Molecular Properties

Compound Name(4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
PubChem CID87995156
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name(4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one
SMILESC[C@@H]1C[C@H]2O[C@H]2/C=C/C=C/C(=NO)Cc2cc(O)cc(O)c2C(=O)O1
InChIInChI=1S/C18H19NO6/c1-10-6-16-15(25-16)5-3-2-4-12(19-23)7-11-8-13(20)9-14(21)17(11)18(22)24-10/h2-5,8-10,15-16,20-21,23H,6-7H2,1H3/b4-2+,5-3+,19-12?/t10-,15+,16-/m1/s1
InChIKeyXGYXHLARGIWLQS-GDWGHMCTSA-N
XLogP2.30
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The IUPAC name of (4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one (CID 87995156) is (4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one.
What is the SMILES notation for (4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The canonical SMILES for (4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one is C[C@@H]1C[C@H]2O[C@H]2/C=C/C=C/C(=NO)Cc2cc(O)cc(O)c2C(=O)O1.
What is the InChIKey of (4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
The InChIKey is XGYXHLARGIWLQS-GDWGHMCTSA-N. The full InChI is InChI=1S/C18H19NO6/c1-10-6-16-15(25-16)5-3-2-4-12(19-23)7-11-8-13(20)9-14(21)17(11)18(22)24-10/h2-5,8-10,15-16,20-21,23H,6-7H2,1H3/b4-2+,5-3+,19-12?/t10-,15+,16-/m1/s1.
What are the key properties of (4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one?
(4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one has a molecular weight of 345.35 g/mol, XLogP of 2.30, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,8S,9E,11E)-17,19-dihydroxy-13-hydroxyimino-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaen-2-one is sourced from PubChem (CID 87995156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).