13-ethoxycarbonyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8(16),9,11(15),13-heptaene-6-carboxylic acid

C18H12O6 — CID 67535301

IUPAC13-ethoxycarbonyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8(16),9,11(15),13-heptaene-6-carboxylic acid
SMILESCCOC(=O)C1=Cc2ccc3c4c(ccc(c24)O1)C=C(C(=O)O)O3
InChIInChI=1S/C18H12O6/c1-2-22-18(21)14-8-10-4-5-11-15-9(7-13(23-11)17(19)20)3-6-12(24-14)16(10)15/h3-8H,2H2,1H3,(H,19,20)
InChIKeyHWXAGZALKYSVGR-UHFFFAOYSA-N
MW324.29 g/mol
LogP2.95
Rot. Bonds3

About 13-ethoxycarbonyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8(16),9,11(15),13-heptaene-6-carboxylic acid

13-ethoxycarbonyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8(16),9,11(15),13-heptaene-6-carboxylic acid (PubChem CID 67535301) has the molecular formula C18H12O6 and a molecular weight of 324.29 g/mol. Its IUPAC name is 13-ethoxycarbonyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8(16),9,11(15),13-heptaene-6-carboxylic acid.

Molecular Properties

Compound Name13-ethoxycarbonyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8(16),9,11(15),13-heptaene-6-carboxylic acid
PubChem CID67535301
Molecular FormulaC18H12O6
Molecular Weight324.29 g/mol
Exact Mass324.06
IUPAC Name13-ethoxycarbonyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8(16),9,11(15),13-heptaene-6-carboxylic acid
SMILESCCOC(=O)C1=Cc2ccc3c4c(ccc(c24)O1)C=C(C(=O)O)O3
InChIInChI=1S/C18H12O6/c1-2-22-18(21)14-8-10-4-5-11-15-9(7-13(23-11)17(19)20)3-6-12(24-14)16(10)15/h3-8H,2H2,1H3,(H,19,20)
InChIKeyHWXAGZALKYSVGR-UHFFFAOYSA-N
XLogP2.95
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 13-ethoxycarbonyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8(16),9,11(15),13-heptaene-6-carboxylic acid?
The IUPAC name of 13-ethoxycarbonyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8(16),9,11(15),13-heptaene-6-carboxylic acid (CID 67535301) is 13-ethoxycarbonyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8(16),9,11(15),13-heptaene-6-carboxylic acid.
What is the SMILES notation for 13-ethoxycarbonyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8(16),9,11(15),13-heptaene-6-carboxylic acid?
The canonical SMILES for 13-ethoxycarbonyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8(16),9,11(15),13-heptaene-6-carboxylic acid is CCOC(=O)C1=Cc2ccc3c4c(ccc(c24)O1)C=C(C(=O)O)O3.
What is the InChIKey of 13-ethoxycarbonyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8(16),9,11(15),13-heptaene-6-carboxylic acid?
The InChIKey is HWXAGZALKYSVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O6/c1-2-22-18(21)14-8-10-4-5-11-15-9(7-13(23-11)17(19)20)3-6-12(24-14)16(10)15/h3-8H,2H2,1H3,(H,19,20).
What are the key properties of 13-ethoxycarbonyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8(16),9,11(15),13-heptaene-6-carboxylic acid?
13-ethoxycarbonyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8(16),9,11(15),13-heptaene-6-carboxylic acid has a molecular weight of 324.29 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethoxycarbonyl-5,12-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,6,8(16),9,11(15),13-heptaene-6-carboxylic acid is sourced from PubChem (CID 67535301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).