dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate

C18H24O4 — CID 163320232

IUPACdimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2C1[C@@H]1C[C@H]2C2C1C1CC[C@@H]2C1
InChIInChI=1S/C18H24O4/c1-21-17(19)15-13-9-6-10(14(13)16(15)18(20)22-2)12-8-4-3-7(5-8)11(9)12/h7-16H,3-6H2,1-2H3/t7-,8?,9+,10-,11?,12?,13?,14?,15?,16?/m1/s1
InChIKeyDRLYBASHSXUIKP-MVDQKIBJSA-N
MW304.39 g/mol
LogP2.12
Rot. Bonds2

About dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate

dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate (PubChem CID 163320232) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
PubChem CID163320232
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Namedimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2C1[C@@H]1C[C@H]2C2C1C1CC[C@@H]2C1
InChIInChI=1S/C18H24O4/c1-21-17(19)15-13-9-6-10(14(13)16(15)18(20)22-2)12-8-4-3-7(5-8)11(9)12/h7-16H,3-6H2,1-2H3/t7-,8?,9+,10-,11?,12?,13?,14?,15?,16?/m1/s1
InChIKeyDRLYBASHSXUIKP-MVDQKIBJSA-N
XLogP2.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate 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
tetramethyl hexacyclo[8.4.1.13,8.02,9.04,7.011,14]hexadecane-5,6,12,13-tetracarboxylate
CID 139948153
dimethyl (10R,11S)-pentacyclo[5.4.0.02,4.03,9.06,8]undecane-10,11-dicarboxylate
CID 71127857
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
methyl (1R,3R,4S)-3-[3-[(1R,2S,4S)-3-methoxycarbonyl-2-bicyclo[2.2.1]hept-5-enyl]cyclopentyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59062189
ethane;methyl tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90923052
3-methoxycarbonylbicyclo[2.2.2]octane-2-carboxylic acid
CID 58339464
(1S,2S,3R,4R)-3-methoxycarbonylbicyclo[2.2.1]heptane-2-carboxylate
CID 11906386
methyl 3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331163
methyl (1R,2R,3S,4S)-3-carbamoylbicyclo[2.2.1]heptane-2-carboxylate
CID 14331165
3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate?
The IUPAC name of dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate (CID 163320232) is dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate.
What is the SMILES notation for dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate?
The canonical SMILES for dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate is COC(=O)C1C(C(=O)OC)C2C1[C@@H]1C[C@H]2C2C1C1CC[C@@H]2C1.
What is the InChIKey of dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate?
The InChIKey is DRLYBASHSXUIKP-MVDQKIBJSA-N. The full InChI is InChI=1S/C18H24O4/c1-21-17(19)15-13-9-6-10(14(13)16(15)18(20)22-2)12-8-4-3-7(5-8)11(9)12/h7-16H,3-6H2,1-2H3/t7-,8?,9+,10-,11?,12?,13?,14?,15?,16?/m1/s1.
What are the key properties of dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate?
dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate has a molecular weight of 304.39 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,6R,8S)-pentacyclo[6.4.1.13,6.02,7.09,12]tetradecane-10,11-dicarboxylate is sourced from PubChem (CID 163320232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).