3-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione

C20H26O4 — CID 20621990

IUPAC3-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione
SMILESCC(=O)C1CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3C)C21
InChIInChI=1S/C20H26O4/c1-7-11-6-14(15(7)16-8(2)19(22)24-20(16)23)18-13-5-10(17(11)18)4-12(13)9(3)21/h7-8,10-18H,4-6H2,1-3H3
InChIKeyBJFYVKDAYZQNJG-UHFFFAOYSA-N
MW330.42 g/mol
LogP2.70
Rot. Bonds2

About 3-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione

3-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione (PubChem CID 20621990) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 3-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione
PubChem CID20621990
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name3-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione
SMILESCC(=O)C1CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3C)C21
InChIInChI=1S/C20H26O4/c1-7-11-6-14(15(7)16-8(2)19(22)24-20(16)23)18-13-5-10(17(11)18)4-12(13)9(3)21/h7-8,10-18H,4-6H2,1-3H3
InChIKeyBJFYVKDAYZQNJG-UHFFFAOYSA-N
XLogP2.70
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-fluorotetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 21053480
3-Methyl-4-[5-methyl-10-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl]oxolane-2,5-dione
CID 23542952
CpODA
CID 88913496
Tert-butyl 4-fluoro-6-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58699621
Tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58699736
Dimethyl pentacyclo[6.4.0.0~2,10~.0~3,7~.0~4,9~]dodecane-8,9-dicarboxylate
CID 5082445
Methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 12651742
11-Oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecane-10,12-dione
CID 12651760
12-Oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione
CID 13995055
Octahydro-4,10:5,9-dimethanonaphtho[2,3-c:6,7-c']difuran-1,3,6,8(3aH,8aH)-tetraone
CID 14848084
2-Methylbutan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 18336353
Methyl 5-(3,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-methyl-6-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 18684336

Frequently Asked Questions

What is the IUPAC name of 3-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione?
The IUPAC name of 3-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione (CID 20621990) is 3-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione is CC(=O)C1CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3C)C21.
What is the InChIKey of 3-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione?
The InChIKey is BJFYVKDAYZQNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-7-11-6-14(15(7)16-8(2)19(22)24-20(16)23)18-13-5-10(17(11)18)4-12(13)9(3)21/h7-8,10-18H,4-6H2,1-3H3.
What are the key properties of 3-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione?
3-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione has a molecular weight of 330.42 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-4-methyloxolane-2,5-dione is sourced from PubChem (CID 20621990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).