bis(1-adamantyloxy) carbonate

C21H30O5 — CID 172676304

IUPACbis(1-adamantyloxy) carbonate
SMILESO=C(OOC12CC3CC(CC(C3)C1)C2)OOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30O5/c22-19(23-25-20-7-13-1-14(8-20)3-15(2-13)9-20)24-26-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2
InChIKeyTVWZULVIZUMMEM-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.94
Rot. Bonds4

About bis(1-adamantyloxy) carbonate

bis(1-adamantyloxy) carbonate (PubChem CID 172676304) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is bis(1-adamantyloxy) carbonate.

Molecular Properties

Compound Namebis(1-adamantyloxy) carbonate
PubChem CID172676304
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Namebis(1-adamantyloxy) carbonate
SMILESO=C(OOC12CC3CC(CC(C3)C1)C2)OOC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30O5/c22-19(23-25-20-7-13-1-14(8-20)3-15(2-13)9-20)24-26-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2
InChIKeyTVWZULVIZUMMEM-UHFFFAOYSA-N
XLogP4.94
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(1-adamantyloxy) carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Di-(1-adamantyl) peroxide
CID 14509063
Di-adamantyloxycarbonyl
CID 57149990
1-Adamantyloxy carbonofluoridate
CID 19735041
Di-adamant-1-yl pyrocarbonate
CID 14663596
Bis(1-adamantyloxycarbonyl) carbonate
CID 14663607
Adamantan-1-yl tert-pentyl carbonoperoxoate
CID 166174457
1-Adamantyl (2-methylpropan-2-yl)oxy carbonate
CID 166444059
1-Adamantyl ethaneperoxoate
CID 10998294
1-Adamantyl carbonochloridate;(1-methylcyclohexyl) carbonochloridate
CID 87506925
1-Adamantyloxymethanone;rutherfordium
CID 145834186
Adamantane;bis(carbon dioxide);1-methoxyadamantane;1-methyladamantane
CID 157507390

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyloxy) carbonate?
The IUPAC name of bis(1-adamantyloxy) carbonate (CID 172676304) is bis(1-adamantyloxy) carbonate.
What is the SMILES notation for bis(1-adamantyloxy) carbonate?
The canonical SMILES for bis(1-adamantyloxy) carbonate is O=C(OOC12CC3CC(CC(C3)C1)C2)OOC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of bis(1-adamantyloxy) carbonate?
The InChIKey is TVWZULVIZUMMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c22-19(23-25-20-7-13-1-14(8-20)3-15(2-13)9-20)24-26-21-10-16-4-17(11-21)6-18(5-16)12-21/h13-18H,1-12H2.
What are the key properties of bis(1-adamantyloxy) carbonate?
bis(1-adamantyloxy) carbonate has a molecular weight of 362.47 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyloxy) carbonate is sourced from PubChem (CID 172676304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).