adamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one

C46H92O2 — CID 160870267

IUPACadamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESC1C2CC3CC1CC(C2)C3.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.O=C1OC2CC3CC1C2C3.c1ccccc1
InChIInChI=1S/C10H16.C8H10O2.C6H12.C6H6.8C2H6/c1-7-2-9-4-8(1)5-10(3-7)6-9;9-8-6-2-4-1-5(6)7(3-4)10-8;2*1-2-4-6-5-3-1;8*1-2/h7-10H,1-6H2;4-7H,1-3H2;1-6H2;1-6H;8*1-2H3
InChIKeySLQWVPLJIGBKEU-UHFFFAOYSA-N
MW677.24 g/mol
LogP16.03
Rot. Bonds

About adamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one

adamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 160870267) has the molecular formula C46H92O2 and a molecular weight of 677.24 g/mol. Its IUPAC name is adamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Nameadamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID160870267
Molecular FormulaC46H92O2
Molecular Weight677.24 g/mol
Exact Mass676.71
IUPAC Nameadamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESC1C2CC3CC1CC(C2)C3.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.O=C1OC2CC3CC1C2C3.c1ccccc1
InChIInChI=1S/C10H16.C8H10O2.C6H12.C6H6.8C2H6/c1-7-2-9-4-8(1)5-10(3-7)6-9;9-8-6-2-4-1-5(6)7(3-4)10-8;2*1-2-4-6-5-3-1;8*1-2/h7-10H,1-6H2;4-7H,1-3H2;1-6H2;1-6H;8*1-2H3
InChIKeySLQWVPLJIGBKEU-UHFFFAOYSA-N
XLogP16.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.24
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze adamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of adamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of adamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 160870267) is adamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for adamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for adamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one is C1C2CC3CC1CC(C2)C3.C1CCCCC1.CC.CC.CC.CC.CC.CC.CC.CC.O=C1OC2CC3CC1C2C3.c1ccccc1.
What is the InChIKey of adamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is SLQWVPLJIGBKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16.C8H10O2.C6H12.C6H6.8C2H6/c1-7-2-9-4-8(1)5-10(3-7)6-9;9-8-6-2-4-1-5(6)7(3-4)10-8;2*1-2-4-6-5-3-1;8*1-2/h7-10H,1-6H2;4-7H,1-3H2;1-6H2;1-6H;8*1-2H3.
What are the key properties of adamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one?
adamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 677.24 g/mol, XLogP of 16.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for adamantane;benzene;cyclohexane;ethane;4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 160870267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).