[12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate

C20H18O7 — CID 143834482

IUPAC[12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate
SMILESCC(=O)OC1=CC(CO)=CC2C(=O)c3cccc(OC(C)=O)c3CC(=O)C12
InChIInChI=1S/C20H18O7/c1-10(22)26-17-5-3-4-13-14(17)8-16(24)19-15(20(13)25)6-12(9-21)7-18(19)27-11(2)23/h3-7,15,19,21H,8-9H2,1-2H3
InChIKeyJUXMBRVNJBJRKT-UHFFFAOYSA-N
MW370.36 g/mol
LogP1.53
Rot. Bonds3

About [12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate

[12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate (PubChem CID 143834482) has the molecular formula C20H18O7 and a molecular weight of 370.36 g/mol. Its IUPAC name is [12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate.

Molecular Properties

Compound Name[12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate
PubChem CID143834482
Molecular FormulaC20H18O7
Molecular Weight370.36 g/mol
Exact Mass370.11
IUPAC Name[12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate
SMILESCC(=O)OC1=CC(CO)=CC2C(=O)c3cccc(OC(C)=O)c3CC(=O)C12
InChIInChI=1S/C20H18O7/c1-10(22)26-17-5-3-4-13-14(17)8-16(24)19-15(20(13)25)6-12(9-21)7-18(19)27-11(2)23/h3-7,15,19,21H,8-9H2,1-2H3
InChIKeyJUXMBRVNJBJRKT-UHFFFAOYSA-N
XLogP1.53
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate?
The IUPAC name of [12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate (CID 143834482) is [12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate.
What is the SMILES notation for [12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate?
The canonical SMILES for [12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate is CC(=O)OC1=CC(CO)=CC2C(=O)c3cccc(OC(C)=O)c3CC(=O)C12.
What is the InChIKey of [12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate?
The InChIKey is JUXMBRVNJBJRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O7/c1-10(22)26-17-5-3-4-13-14(17)8-16(24)19-15(20(13)25)6-12(9-21)7-18(19)27-11(2)23/h3-7,15,19,21H,8-9H2,1-2H3.
What are the key properties of [12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate?
[12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate has a molecular weight of 370.36 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [12-acetyloxy-14-(hydroxymethyl)-2,10-dioxo-7-tricyclo[9.4.0.03,8]pentadeca-3(8),4,6,12,14-pentaenyl] acetate is sourced from PubChem (CID 143834482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).