benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid

C17H16O9 — CID 160645724

IUPACbenzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
SMILESO=C(O)O.O=C(OCc1ccccc1)OOC(=O)OCc1ccccc1
InChIInChI=1S/C16H14O6.CH2O3/c17-15(19-11-13-7-3-1-4-8-13)21-22-16(18)20-12-14-9-5-2-6-10-14;2-1(3)4/h1-10H,11-12H2;(H2,2,3,4)
InChIKeyRJTJAJINCMNQOY-UHFFFAOYSA-N
MW364.31 g/mol
LogP3.83
Rot. Bonds4

About benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid

benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid (PubChem CID 160645724) has the molecular formula C17H16O9 and a molecular weight of 364.31 g/mol. Its IUPAC name is benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid.

Molecular Properties

Compound Namebenzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
PubChem CID160645724
Molecular FormulaC17H16O9
Molecular Weight364.31 g/mol
Exact Mass364.08
IUPAC Namebenzyl phenylmethoxycarbonyloxy carbonate;carbonic acid
SMILESO=C(O)O.O=C(OCc1ccccc1)OOC(=O)OCc1ccccc1
InChIInChI=1S/C16H14O6.CH2O3/c17-15(19-11-13-7-3-1-4-8-13)21-22-16(18)20-12-14-9-5-2-6-10-14;2-1(3)4/h1-10H,11-12H2;(H2,2,3,4)
InChIKeyRJTJAJINCMNQOY-UHFFFAOYSA-N
XLogP3.83
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzyl phenylmethoxycarbonyl carbonate
CID 3649378
phenylmethoxycarbonyl acetate
CID 88811715
benzyl 2-hydroxyethyl carbonate
CID 139815197
CID 174906307
CID 174906307
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl carbonochloridate
CID 10387
benzyl acetate
CID 8785
benzyl (2-hydroxy-2-phenylpropyl) carbonate
CID 139815152
phenylmethoxycarbonyl 3-aminopropanoate
CID 174772749
benzyl 2-aminoacetate
CID 122130027
benzyl benzoate
CID 2345
benzyl (2-nitrosophenyl) carbonate
CID 88882710

Frequently Asked Questions

What is the IUPAC name of benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid?
The IUPAC name of benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid (CID 160645724) is benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid.
What is the SMILES notation for benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid?
The canonical SMILES for benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid is O=C(O)O.O=C(OCc1ccccc1)OOC(=O)OCc1ccccc1.
What is the InChIKey of benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid?
The InChIKey is RJTJAJINCMNQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6.CH2O3/c17-15(19-11-13-7-3-1-4-8-13)21-22-16(18)20-12-14-9-5-2-6-10-14;2-1(3)4/h1-10H,11-12H2;(H2,2,3,4).
What are the key properties of benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid?
benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid has a molecular weight of 364.31 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl phenylmethoxycarbonyloxy carbonate;carbonic acid is sourced from PubChem (CID 160645724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).