1-adamantyl 1-adamantyloxycarbonyl carbonate

C22H30O5 — CID 14663596

IUPAC1-adamantyl 1-adamantyloxycarbonyl carbonate
SMILESO=C(OC(=O)OC12CC3CC(CC(C3)C1)C2)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H30O5/c23-19(26-21-7-13-1-14(8-21)3-15(2-13)9-21)25-20(24)27-22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12H2
InChIKeyQBMWBNGAJNJNBR-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.21
Rot. Bonds2

About 1-adamantyl 1-adamantyloxycarbonyl carbonate

1-adamantyl 1-adamantyloxycarbonyl carbonate (PubChem CID 14663596) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-adamantyl 1-adamantyloxycarbonyl carbonate.

Molecular Properties

Compound Name1-adamantyl 1-adamantyloxycarbonyl carbonate
PubChem CID14663596
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name1-adamantyl 1-adamantyloxycarbonyl carbonate
SMILESO=C(OC(=O)OC12CC3CC(CC(C3)C1)C2)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H30O5/c23-19(26-21-7-13-1-14(8-21)3-15(2-13)9-21)25-20(24)27-22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12H2
InChIKeyQBMWBNGAJNJNBR-UHFFFAOYSA-N
XLogP5.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-adamantyl 1-adamantyloxycarbonyl carbonate?
The IUPAC name of 1-adamantyl 1-adamantyloxycarbonyl carbonate (CID 14663596) is 1-adamantyl 1-adamantyloxycarbonyl carbonate.
What is the SMILES notation for 1-adamantyl 1-adamantyloxycarbonyl carbonate?
The canonical SMILES for 1-adamantyl 1-adamantyloxycarbonyl carbonate is O=C(OC(=O)OC12CC3CC(CC(C3)C1)C2)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl 1-adamantyloxycarbonyl carbonate?
The InChIKey is QBMWBNGAJNJNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O5/c23-19(26-21-7-13-1-14(8-21)3-15(2-13)9-21)25-20(24)27-22-10-16-4-17(11-22)6-18(5-16)12-22/h13-18H,1-12H2.
What are the key properties of 1-adamantyl 1-adamantyloxycarbonyl carbonate?
1-adamantyl 1-adamantyloxycarbonyl carbonate has a molecular weight of 374.48 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl 1-adamantyloxycarbonyl carbonate is sourced from PubChem (CID 14663596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).