tetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate

C38H38O8 — CID 129431361

IUPACtetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)C(c3ccccc3)=C(c3ccccc3)[C@@]1(C)[C@@H]1[C@@H]3[C@H]4C=C[C@@H]([C@H](C(=O)OC)[C@@H]4C(=O)OC)[C@@H]3[C@@H]12
InChIInChI=1S/C38H38O8/c1-37-27(19-13-9-7-10-14-19)28(20-15-11-8-12-16-20)38(2,32(36(42)46-6)31(37)35(41)45-5)30-24-22-18-17-21(23(24)29(30)37)25(33(39)43-3)26(22)34(40)44-4/h7-18,21-26,29-30H,1-6H3/t21-,22-,23-,24+,25-,26+,29-,30+,37+,38+/m1/s1
InChIKeyKQRZUBATBISGIJ-FVDDESBTSA-N
MW622.71 g/mol
LogP5.15
Rot. Bonds6

About tetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate

tetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate (PubChem CID 129431361) has the molecular formula C38H38O8 and a molecular weight of 622.71 g/mol. Its IUPAC name is tetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate
PubChem CID129431361
Molecular FormulaC38H38O8
Molecular Weight622.71 g/mol
Exact Mass622.26
IUPAC Nametetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@]2(C)C(c3ccccc3)=C(c3ccccc3)[C@@]1(C)[C@@H]1[C@@H]3[C@H]4C=C[C@@H]([C@H](C(=O)OC)[C@@H]4C(=O)OC)[C@@H]3[C@@H]12
InChIInChI=1S/C38H38O8/c1-37-27(19-13-9-7-10-14-19)28(20-15-11-8-12-16-20)38(2,32(36(42)46-6)31(37)35(41)45-5)30-24-22-18-17-21(23(24)29(30)37)25(33(39)43-3)26(22)34(40)44-4/h7-18,21-26,29-30H,1-6H3/t21-,22-,23-,24+,25-,26+,29-,30+,37+,38+/m1/s1
InChIKeyKQRZUBATBISGIJ-FVDDESBTSA-N
XLogP5.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate with MolForge

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Related Compounds

tetramethyl (1R,2S,3R,4R,7R,8R,9R,10R,11S,12R)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate
CID 129431360
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
dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 13237280
dimethyl (1R,2S,3R,4S,5S,6S,7S,8R)-3,4-dibromotricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
CID 124922552
dimethyl (1R,2S)-1,2-dimethyl-3,4-diphenylcyclobut-3-ene-1,2-dicarboxylate
CID 100937971
dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 10665399
dimethyl (1S,2R,5S,6S,7S,8R)-3,4-dimethyltricyclo[4.2.2.02,5]deca-3,9-diene-7,8-dicarboxylate
CID 98555112
tetramethyl 2,5-dimethyl-3,6-diphenylcyclohexa-2,5-diene-1,1,4,4-tetracarboxylate
CID 101226398
dimethyl (1R,2R,6S,7S,8R,9S)-4,4-dimethyl-3,5-dioxatricyclo[5.2.2.02,6]undec-10-ene-8,9-dicarboxylate
CID 11975792
trimethyl 2,4,6,7-tetraphenylcyclohepta-1,4,6-triene-1,3,5-tricarboxylate
CID 132820007
trimethyl (2S,5S)-5-methyl-2-phenyl-1,2-dihydropyrrole-3,4,5-tricarboxylate
CID 16726888
6-O-ethyl 2-O,5-O-dimethyl 8-methyl-3,4-diphenyltricyclo[3.2.1.02,7]oct-3-ene-2,5,6-tricarboxylate
CID 100990354

Frequently Asked Questions

What is the IUPAC name of tetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate?
The IUPAC name of tetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate (CID 129431361) is tetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate.
What is the SMILES notation for tetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate?
The canonical SMILES for tetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate is COC(=O)C1=C(C(=O)OC)[C@@]2(C)C(c3ccccc3)=C(c3ccccc3)[C@@]1(C)[C@@H]1[C@@H]3[C@H]4C=C[C@@H]([C@H](C(=O)OC)[C@@H]4C(=O)OC)[C@@H]3[C@@H]12.
What is the InChIKey of tetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate?
The InChIKey is KQRZUBATBISGIJ-FVDDESBTSA-N. The full InChI is InChI=1S/C38H38O8/c1-37-27(19-13-9-7-10-14-19)28(20-15-11-8-12-16-20)38(2,32(36(42)46-6)31(37)35(41)45-5)30-24-22-18-17-21(23(24)29(30)37)25(33(39)43-3)26(22)34(40)44-4/h7-18,21-26,29-30H,1-6H3/t21-,22-,23-,24+,25-,26+,29-,30+,37+,38+/m1/s1.
What are the key properties of tetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate?
tetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate has a molecular weight of 622.71 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (1R,2R,3S,4R,7R,8R,9S,10R,11R,12S)-4,7-dimethyl-15,16-diphenylpentacyclo[8.2.2.24,7.02,9.03,8]hexadeca-5,13,15-triene-5,6,11,12-tetracarboxylate is sourced from PubChem (CID 129431361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).