methyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C20H26O5 — CID 20603611

IUPACmethyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCOC(=O)C1CC2CC1C1C3CC(C(C4C(=O)OC(=O)C4C)C3C)C21
InChIInChI=1S/C20H26O5/c1-7-10-6-13(14(7)15-8(2)18(21)25-20(15)23)16-9-4-11(17(10)16)12(5-9)19(22)24-3/h7-17H,4-6H2,1-3H3
InChIKeyHASNWMQRWXDWAS-UHFFFAOYSA-N
MW346.42 g/mol
LogP2.29
Rot. Bonds2

About methyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

methyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 20603611) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is methyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Namemethyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID20603611
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namemethyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCOC(=O)C1CC2CC1C1C3CC(C(C4C(=O)OC(=O)C4C)C3C)C21
InChIInChI=1S/C20H26O5/c1-7-10-6-13(14(7)15-8(2)18(21)25-20(15)23)16-9-4-11(17(10)16)12(5-9)19(22)24-3/h7-17H,4-6H2,1-3H3
InChIKeyHASNWMQRWXDWAS-UHFFFAOYSA-N
XLogP2.29
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate with MolForge

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Related Compounds

1,6-Bis[(octahydro-4,7-methano-1H-inden-5-yl)methyl] hexanedioate
CID 159291837
Bernsteinsaure-di-(8-methyl-tricyclo(5.2.1.0.2.6.)decan) ester
CID 159476326
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
[3,3,4,4,5,6,6,6-Octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 59658592
methyl (1R,4R)-5-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 139211791
Dimethyl octahydro-4,7-methano-1H-indene-5,-dicarboxylate
CID 44152216
Tert-butyl 4-fluoro-5-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58699736
14-Fluoro-15-methyl-12-oxapentacyclo[4.4.3.12,5.17,10.01,6]pentadecane-11,13-dione
CID 122370564
Dimethyl tricyclo[5.2.1.02,6]decane-4,8-dicarboxylate
CID 274511
Methyl 3-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 296923
Dimethyl pentacyclo[6.4.0.0~2,10~.0~3,7~.0~4,9~]dodecane-8,9-dicarboxylate
CID 5082445

Frequently Asked Questions

What is the IUPAC name of methyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of methyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 20603611) is methyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for methyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for methyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is COC(=O)C1CC2CC1C1C3CC(C(C4C(=O)OC(=O)C4C)C3C)C21.
What is the InChIKey of methyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is HASNWMQRWXDWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O5/c1-7-10-6-13(14(7)15-8(2)18(21)25-20(15)23)16-9-4-11(17(10)16)12(5-9)19(22)24-3/h7-17H,4-6H2,1-3H3.
What are the key properties of methyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
methyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 346.42 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-methyl-9-(4-methyl-2,5-dioxooxolan-3-yl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 20603611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).