dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate

C18H22O4 — CID 124788715

IUPACdimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H]2[C@@H]3[C@@H]4[C@H]1[C@]15CCCC[C@@]21[C@@H]3[C@H]45
InChIInChI=1S/C18H22O4/c1-21-15(19)9-10(16(20)22-2)12-8-7-11(9)17-5-3-4-6-18(12,17)14(8)13(7)17/h7-14H,3-6H2,1-2H3/t7-,8+,9-,10+,11-,12-,13+,14+,17+,18+/m1/s1
InChIKeyDTUJSPXZJGULOB-OQIUVHCTSA-N
MW302.37 g/mol
LogP1.88
Rot. Bonds2

About dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate

dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate (PubChem CID 124788715) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate
PubChem CID124788715
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Namedimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(=O)OC)[C@H]2[C@@H]3[C@@H]4[C@H]1[C@]15CCCC[C@@]21[C@@H]3[C@H]45
InChIInChI=1S/C18H22O4/c1-21-15(19)9-10(16(20)22-2)12-8-7-11(9)17-5-3-4-6-18(12,17)14(8)13(7)17/h7-14H,3-6H2,1-2H3/t7-,8+,9-,10+,11-,12-,13+,14+,17+,18+/m1/s1
InChIKeyDTUJSPXZJGULOB-OQIUVHCTSA-N
XLogP1.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate with MolForge

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Related Compounds

dimethyl (2S,3R,6R,7S,9R,10S)-4,5-dimethylpentacyclo[4.4.0.02,4.03,8.05,7]decane-9,10-dicarboxylate
CID 124911141
dimethyl 14,19-diiodoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate
CID 14869188
dimethyl (1R,3S,5R,7R)-pentacyclo[5.4.1.03,10.05,9.08,11]dodecane-2,6-dicarboxylate
CID 99959650
methyl bicyclo[4.1.0]heptane-7-carboxylate
CID 534051
trans-methyl (1R,2R)-2-amino-2-methylcyclohexane-1-carboxylate
CID 96839903
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
methyl spiro[2.6]nonane-2-carboxylate
CID 144510342
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
tetramethyl (6Z,13S,15R,16R,18R)-14,17-dioxotricyclo[10.3.3.01,12]octadec-6-ene-13,15,16,18-tetracarboxylate
CID 92975608
dimethyl 14-methoxy-19-oxoundecacyclo[9.9.0.01,5.02,12.02,18.03,7.06,10.08,12.011,15.013,17.016,20]icosane-4,9-dicarboxylate
CID 15046008

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate (CID 124788715) is dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate is COC(=O)[C@@H]1[C@H](C(=O)OC)[C@H]2[C@@H]3[C@@H]4[C@H]1[C@]15CCCC[C@@]21[C@@H]3[C@H]45.
What is the InChIKey of dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate?
The InChIKey is DTUJSPXZJGULOB-OQIUVHCTSA-N. The full InChI is InChI=1S/C18H22O4/c1-21-15(19)9-10(16(20)22-2)12-8-7-11(9)17-5-3-4-6-18(12,17)14(8)13(7)17/h7-14H,3-6H2,1-2H3/t7-,8+,9-,10+,11-,12-,13+,14+,17+,18+/m1/s1.
What are the key properties of dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate?
dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate has a molecular weight of 302.37 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3R,4S,5R,6S,7R,8S,9S,10R)-hexacyclo[6.6.0.01,10.02,7.05,10.06,9]tetradecane-3,4-dicarboxylate is sourced from PubChem (CID 124788715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).