tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate

C24H30O8 — CID 139948153

IUPACtetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2C3CC(C4C5CC(C34)C3C(C(=O)OC)C(C(=O)OC)C53)C12
InChIInChI=1S/C24H30O8/c1-29-21(25)17-13-7-5-8(14(13)18(17)22(26)30-2)12-10-6-9(11(7)12)15-16(10)20(24(28)32-4)19(15)23(27)31-3/h7-20H,5-6H2,1-4H3
InChIKeyYLTVHNDCMJRABA-UHFFFAOYSA-N
MW446.50 g/mol
LogP1.17
Rot. Bonds4

About tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate

tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate (PubChem CID 139948153) has the molecular formula C24H30O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
PubChem CID139948153
Molecular FormulaC24H30O8
Molecular Weight446.50 g/mol
Exact Mass446.19
IUPAC Nametetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2C3CC(C4C5CC(C34)C3C(C(=O)OC)C(C(=O)OC)C53)C12
InChIInChI=1S/C24H30O8/c1-29-21(25)17-13-7-5-8(14(13)18(17)22(26)30-2)12-10-6-9(11(7)12)15-16(10)20(24(28)32-4)19(15)23(27)31-3/h7-20H,5-6H2,1-4H3
InChIKeyYLTVHNDCMJRABA-UHFFFAOYSA-N
XLogP1.17
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate with MolForge

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Related Compounds

dimethyl (8S,9R)-tetracyclo[4.3.0.02,4.03,7]nonane-8,9-dicarboxylate
CID 44723366
dimethyl (10R,11S)-pentacyclo[5.4.0.02,4.03,9.06,8]undecane-10,11-dicarboxylate
CID 71127857
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
CID 163320232
dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
dimethyl 3-hydroxytetracyclo[5.4.1.02,6.08,11]dodecane-9,10-dicarboxylate
CID 139997119
dimethyl pentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate
CID 90482461
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
dimethyl 2,5-dihydroxy-1,2,3,3a,4,5,6,6a-octahydropentalene-1,4-dicarboxylate
CID 15040134
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
tert-butyl pentacyclo[6.3.0.02,6.03,10.05,9]undecane-4-carboxylate
CID 155973289
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
tetramethyl (1R,2S,3S,4S,5S,6S,7R,8S)-tricyclo[4.2.2.02,5]dec-9-ene-3,4,7,8-tetracarboxylate
CID 129426302

Frequently Asked Questions

What is the IUPAC name of tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate?
The IUPAC name of tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate (CID 139948153) is tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate.
What is the SMILES notation for tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate?
The canonical SMILES for tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate is COC(=O)C1C(C(=O)OC)C2C3CC(C4C5CC(C34)C3C(C(=O)OC)C(C(=O)OC)C53)C12.
What is the InChIKey of tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate?
The InChIKey is YLTVHNDCMJRABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O8/c1-29-21(25)17-13-7-5-8(14(13)18(17)22(26)30-2)12-10-6-9(11(7)12)15-16(10)20(24(28)32-4)19(15)23(27)31-3/h7-20H,5-6H2,1-4H3.
What are the key properties of tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate?
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate has a molecular weight of 446.50 g/mol, XLogP of 1.17, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate is sourced from PubChem (CID 139948153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).