bis(1-adamantyloxycarbonyl) carbonate

C23H30O7 — CID 14663607

IUPACbis(1-adamantyloxycarbonyl) carbonate
SMILESO=C(OC(=O)OC12CC3CC(CC(C3)C1)C2)OC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30O7/c24-19(27-20(25)29-22-7-13-1-14(8-22)3-15(2-13)9-22)28-21(26)30-23-10-16-4-17(11-23)6-18(5-16)12-23/h13-18H,1-12H2
InChIKeyYAGLBWMMSZFOFP-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.35
Rot. Bonds2

About bis(1-adamantyloxycarbonyl) carbonate

bis(1-adamantyloxycarbonyl) carbonate (PubChem CID 14663607) has the molecular formula C23H30O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is bis(1-adamantyloxycarbonyl) carbonate.

Molecular Properties

Compound Namebis(1-adamantyloxycarbonyl) carbonate
PubChem CID14663607
Molecular FormulaC23H30O7
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Namebis(1-adamantyloxycarbonyl) carbonate
SMILESO=C(OC(=O)OC12CC3CC(CC(C3)C1)C2)OC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30O7/c24-19(27-20(25)29-22-7-13-1-14(8-22)3-15(2-13)9-22)28-21(26)30-23-10-16-4-17(11-23)6-18(5-16)12-23/h13-18H,1-12H2
InChIKeyYAGLBWMMSZFOFP-UHFFFAOYSA-N
XLogP5.35
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyloxycarbonyl) carbonate?
The IUPAC name of bis(1-adamantyloxycarbonyl) carbonate (CID 14663607) is bis(1-adamantyloxycarbonyl) carbonate.
What is the SMILES notation for bis(1-adamantyloxycarbonyl) carbonate?
The canonical SMILES for bis(1-adamantyloxycarbonyl) carbonate is O=C(OC(=O)OC12CC3CC(CC(C3)C1)C2)OC(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of bis(1-adamantyloxycarbonyl) carbonate?
The InChIKey is YAGLBWMMSZFOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O7/c24-19(27-20(25)29-22-7-13-1-14(8-22)3-15(2-13)9-22)28-21(26)30-23-10-16-4-17(11-23)6-18(5-16)12-23/h13-18H,1-12H2.
What are the key properties of bis(1-adamantyloxycarbonyl) carbonate?
bis(1-adamantyloxycarbonyl) carbonate has a molecular weight of 418.49 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyloxycarbonyl) carbonate is sourced from PubChem (CID 14663607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).