(1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one

C18H22O5 — CID 11771519

IUPAC(1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
SMILESC=CC[C@H]1C[C@H]2C[C@H](O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2
InChIInChI=1S/C18H22O5/c1-2-4-13-10-15-9-12(19)8-14(22-15)7-11-5-3-6-16(20)17(11)18(21)23-13/h2-3,5-6,12-15,19-20H,1,4,7-10H2/t12-,13+,14+,15-/m1/s1
InChIKeyQNYXNHZIVGPFHM-CBBWQLFWSA-N
MW318.37 g/mol
LogP2.35
Rot. Bonds2

About (1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one

(1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one (PubChem CID 11771519) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one.

Molecular Properties

Compound Name(1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
PubChem CID11771519
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one
SMILESC=CC[C@H]1C[C@H]2C[C@H](O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2
InChIInChI=1S/C18H22O5/c1-2-4-13-10-15-9-12(19)8-14(22-15)7-11-5-3-6-16(20)17(11)18(21)23-13/h2-3,5-6,12-15,19-20H,1,4,7-10H2/t12-,13+,14+,15-/m1/s1
InChIKeyQNYXNHZIVGPFHM-CBBWQLFWSA-N
XLogP2.35
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one?
The IUPAC name of (1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one (CID 11771519) is (1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one.
What is the SMILES notation for (1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one?
The canonical SMILES for (1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one is C=CC[C@H]1C[C@H]2C[C@H](O)C[C@H](Cc3cccc(O)c3C(=O)O1)O2.
What is the InChIKey of (1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one?
The InChIKey is QNYXNHZIVGPFHM-CBBWQLFWSA-N. The full InChI is InChI=1S/C18H22O5/c1-2-4-13-10-15-9-12(19)8-14(22-15)7-11-5-3-6-16(20)17(11)18(21)23-13/h2-3,5-6,12-15,19-20H,1,4,7-10H2/t12-,13+,14+,15-/m1/s1.
What are the key properties of (1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one?
(1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one has a molecular weight of 318.37 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S,13R,15R)-7,15-dihydroxy-11-prop-2-enyl-10,17-dioxatricyclo[11.3.1.03,8]heptadeca-3(8),4,6-trien-9-one is sourced from PubChem (CID 11771519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).