ethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate

C26H24O12 — CID 140957707

IUPACethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate
SMILESCCOC(=O)OC1=C(OC(=O)OCC)c2ccc3c4c(ccc1c24)C(OC(=O)OCC)=C3OC(=O)OCC
InChIInChI=1S/C26H24O12/c1-5-31-23(27)35-19-13-9-10-15-18-16(12-11-14(17(13)18)20(19)36-24(28)32-6-2)22(38-26(30)34-8-4)21(15)37-25(29)33-7-3/h9-12H,5-8H2,1-4H3
InChIKeyDGLHJXWEVLVVCD-UHFFFAOYSA-N
MW528.47 g/mol
LogP5.81
Rot. Bonds8

About ethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate

ethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate (PubChem CID 140957707) has the molecular formula C26H24O12 and a molecular weight of 528.47 g/mol. Its IUPAC name is ethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate.

Molecular Properties

Compound Nameethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate
PubChem CID140957707
Molecular FormulaC26H24O12
Molecular Weight528.47 g/mol
Exact Mass528.13
IUPAC Nameethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate
SMILESCCOC(=O)OC1=C(OC(=O)OCC)c2ccc3c4c(ccc1c24)C(OC(=O)OCC)=C3OC(=O)OCC
InChIInChI=1S/C26H24O12/c1-5-31-23(27)35-19-13-9-10-15-18-16(12-11-14(17(13)18)20(19)36-24(28)32-6-2)22(38-26(30)34-8-4)21(15)37-25(29)33-7-3/h9-12H,5-8H2,1-4H3
InChIKeyDGLHJXWEVLVVCD-UHFFFAOYSA-N
XLogP5.81
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500528.47
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate with MolForge

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Related Compounds

(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245
(4-ethoxycarbonyloxy-2,3-dimethoxynaphthalen-1-yl) ethyl carbonate
CID 14302873
N-[[3,8,9-tris[(propanoylamino)oxy]-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl]oxy]propanamide
CID 140957766
2-(2-ethoxycarbonyloxyphenyl)acetic acid
CID 122517223
(3,4-dimethylphenyl) ethyl carbonate
CID 19704470
(4-ethoxycarbonyloxyfuran-3-yl) ethyl carbonate
CID 70484352
magnesium;2-(2-ethoxycarbonyloxyphenyl)phenolate;chloride
CID 140712283
(3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate
CID 70348479
ethyl 1-phenylethenyl carbonate
CID 10081285
chloromethoxycarbonyl 2-ethoxycarbonyloxybenzoate
CID 144553181
ethyl (1-oxo-2,3-dihydroinden-5-yl) carbonate
CID 90023726
CID 175796855
CID 175796855

Frequently Asked Questions

What is the IUPAC name of ethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate?
The IUPAC name of ethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate (CID 140957707) is ethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate.
What is the SMILES notation for ethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate?
The canonical SMILES for ethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate is CCOC(=O)OC1=C(OC(=O)OCC)c2ccc3c4c(ccc1c24)C(OC(=O)OCC)=C3OC(=O)OCC.
What is the InChIKey of ethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate?
The InChIKey is DGLHJXWEVLVVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O12/c1-5-31-23(27)35-19-13-9-10-15-18-16(12-11-14(17(13)18)20(19)36-24(28)32-6-2)22(38-26(30)34-8-4)21(15)37-25(29)33-7-3/h9-12H,5-8H2,1-4H3.
What are the key properties of ethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate?
ethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate has a molecular weight of 528.47 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [3,8,9-tris(ethoxycarbonyloxy)-2-tetracyclo[5.5.2.04,13.010,14]tetradeca-1(13),2,4,6,8,10(14),11-heptaenyl] carbonate is sourced from PubChem (CID 140957707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).