4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one

C20H22O5 — CID 10759713

IUPAC4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
SMILESCOc1c2ccc(c1O)CCCCC(=O)CCc1ccc(O)c(c1)O2
InChIInChI=1S/C20H22O5/c1-24-20-17-11-8-14(19(20)23)4-2-3-5-15(21)9-6-13-7-10-16(22)18(12-13)25-17/h7-8,10-12,22-23H,2-6,9H2,1H3
InChIKeyQNIHUQUCNQQCFX-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.13
Rot. Bonds1

About 4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one

4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one (PubChem CID 10759713) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one.

Molecular Properties

Compound Name4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
PubChem CID10759713
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
SMILESCOc1c2ccc(c1O)CCCCC(=O)CCc1ccc(O)c(c1)O2
InChIInChI=1S/C20H22O5/c1-24-20-17-11-8-14(19(20)23)4-2-3-5-15(21)9-6-13-7-10-16(22)18(12-13)25-17/h7-8,10-12,22-23H,2-6,9H2,1H3
InChIKeyQNIHUQUCNQQCFX-UHFFFAOYSA-N
XLogP4.13
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one?
The IUPAC name of 4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one (CID 10759713) is 4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one.
What is the SMILES notation for 4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one?
The canonical SMILES for 4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one is COc1c2ccc(c1O)CCCCC(=O)CCc1ccc(O)c(c1)O2.
What is the InChIKey of 4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one?
The InChIKey is QNIHUQUCNQQCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-24-20-17-11-8-14(19(20)23)4-2-3-5-15(21)9-6-13-7-10-16(22)18(12-13)25-17/h7-8,10-12,22-23H,2-6,9H2,1H3.
What are the key properties of 4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one?
4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one has a molecular weight of 342.39 g/mol, XLogP of 4.13, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,16-dihydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one is sourced from PubChem (CID 10759713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).