(3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate

C16H14O8 — CID 70348479

IUPAC(3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate
SMILESCCOC(=O)Oc1cc2c(cc1OC(=O)OCC)C(=O)C=CC2=O
InChIInChI=1S/C16H14O8/c1-3-21-15(19)23-13-7-9-10(12(18)6-5-11(9)17)8-14(13)24-16(20)22-4-2/h5-8H,3-4H2,1-2H3
InChIKeySLMVMTKXUUSBDX-UHFFFAOYSA-N
MW334.28 g/mol
LogP2.69
Rot. Bonds4

About (3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate

(3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate (PubChem CID 70348479) has the molecular formula C16H14O8 and a molecular weight of 334.28 g/mol. Its IUPAC name is (3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate.

Molecular Properties

Compound Name(3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate
PubChem CID70348479
Molecular FormulaC16H14O8
Molecular Weight334.28 g/mol
Exact Mass334.07
IUPAC Name(3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate
SMILESCCOC(=O)Oc1cc2c(cc1OC(=O)OCC)C(=O)C=CC2=O
InChIInChI=1S/C16H14O8/c1-3-21-15(19)23-13-7-9-10(12(18)6-5-11(9)17)8-14(13)24-16(20)22-4-2/h5-8H,3-4H2,1-2H3
InChIKeySLMVMTKXUUSBDX-UHFFFAOYSA-N
XLogP2.69
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.28
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(4-ethoxycarbonyloxyfuran-3-yl) ethyl carbonate
CID 70484352
ethyl 3,4-bis(ethoxycarbonyloxy)benzoate
CID 166550194
(5-amino-2,3,4-trifluorophenyl) ethyl carbonate
CID 86749657
ethyl (7-methyl-2,5-dioxo-7,8-dihydro-6H-chromen-3-yl) carbonate
CID 70383551
(5-amino-4-chloro-2-methylphenyl) ethyl carbonate
CID 46856388
(2-ethoxycarbonyloxyphenyl) propyl carbonate
CID 171768245
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
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
ethyl 4,7-dioxo-1H-indole-2-carboxylate
CID 15357934
(2-acetyl-4-bromophenyl) ethyl carbonate
CID 53429860
(5,6-diamino-2-ethoxycarbonyloxy-3-pyridinyl) ethyl carbonate
CID 22363959
2-(2-ethoxycarbonyloxyphenyl)acetic acid
CID 122517223

Frequently Asked Questions

What is the IUPAC name of (3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate?
The IUPAC name of (3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate (CID 70348479) is (3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate.
What is the SMILES notation for (3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate?
The canonical SMILES for (3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate is CCOC(=O)Oc1cc2c(cc1OC(=O)OCC)C(=O)C=CC2=O.
What is the InChIKey of (3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate?
The InChIKey is SLMVMTKXUUSBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O8/c1-3-21-15(19)23-13-7-9-10(12(18)6-5-11(9)17)8-14(13)24-16(20)22-4-2/h5-8H,3-4H2,1-2H3.
What are the key properties of (3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate?
(3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate has a molecular weight of 334.28 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethoxycarbonyloxy-5,8-dioxonaphthalen-2-yl) ethyl carbonate is sourced from PubChem (CID 70348479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).