(17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate

C23H26O6 — CID 146355388

IUPAC(17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate
SMILESCOc1c2cc(c(OC(C)=O)c1OC)CCCCC(=O)CCc1ccc(O)c-2c1
InChIInChI=1S/C23H26O6/c1-14(24)29-21-16-6-4-5-7-17(25)10-8-15-9-11-20(26)18(12-15)19(13-16)22(27-2)23(21)28-3/h9,11-13,26H,4-8,10H2,1-3H3
InChIKeyOXOUCMSKQKTGSF-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.23
Rot. Bonds3

About (17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate

(17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate (PubChem CID 146355388) has the molecular formula C23H26O6 and a molecular weight of 398.46 g/mol. Its IUPAC name is (17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate.

Molecular Properties

Compound Name(17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate
PubChem CID146355388
Molecular FormulaC23H26O6
Molecular Weight398.46 g/mol
Exact Mass398.17
IUPAC Name(17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate
SMILESCOc1c2cc(c(OC(C)=O)c1OC)CCCCC(=O)CCc1ccc(O)c-2c1
InChIInChI=1S/C23H26O6/c1-14(24)29-21-16-6-4-5-7-17(25)10-8-15-9-11-20(26)18(12-15)19(13-16)22(27-2)23(21)28-3/h9,11-13,26H,4-8,10H2,1-3H3
InChIKeyOXOUCMSKQKTGSF-UHFFFAOYSA-N
XLogP4.23
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate?
The IUPAC name of (17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate (CID 146355388) is (17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate.
What is the SMILES notation for (17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate?
The canonical SMILES for (17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate is COc1c2cc(c(OC(C)=O)c1OC)CCCCC(=O)CCc1ccc(O)c-2c1.
What is the InChIKey of (17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate?
The InChIKey is OXOUCMSKQKTGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O6/c1-14(24)29-21-16-6-4-5-7-17(25)10-8-15-9-11-20(26)18(12-15)19(13-16)22(27-2)23(21)28-3/h9,11-13,26H,4-8,10H2,1-3H3.
What are the key properties of (17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate?
(17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate has a molecular weight of 398.46 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (17-hydroxy-3,4-dimethoxy-11-oxo-5-tricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaenyl) acetate is sourced from PubChem (CID 146355388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).