trimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate

C23H32O6 — CID 15000515

IUPACtrimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C(=O)OC)CCC[C@@](C)(C(=O)OC)[C@H]1[C@@H]3C(=O)OC
InChIInChI=1S/C23H32O6/c1-13-11-22-12-14(13)7-8-15(22)23(20(26)29-5)10-6-9-21(2,19(25)28-4)17(23)16(22)18(24)27-3/h14-17H,1,6-12H2,2-5H3/t14-,15-,16-,17-,21-,22+,23-/m1/s1
InChIKeyCVVOOYMCPNGYQG-BUYPHVAFSA-N
MW404.50 g/mol
LogP3.29
Rot. Bonds3

About trimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate

trimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate (PubChem CID 15000515) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is trimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
PubChem CID15000515
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Nametrimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C(=O)OC)CCC[C@@](C)(C(=O)OC)[C@H]1[C@@H]3C(=O)OC
InChIInChI=1S/C23H32O6/c1-13-11-22-12-14(13)7-8-15(22)23(20(26)29-5)10-6-9-21(2,19(25)28-4)17(23)16(22)18(24)27-3/h14-17H,1,6-12H2,2-5H3/t14-,15-,16-,17-,21-,22+,23-/m1/s1
InChIKeyCVVOOYMCPNGYQG-BUYPHVAFSA-N
XLogP3.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze trimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate with MolForge

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Related Compounds

Gibberellin A12
CID 443450
Gibberellin A24
CID 443454
Gibberellin A12 aldehyde
CID 5459783
Agn-PC-0892H2
CID 5253705
Gibberellin A25
CID 14464358
Kaurenoic Acid Methyl Ester
CID 529649
(1R,4aR,4bR,7R,9aR,10S,10aS)-4a-(hydroxymethyl)-1-methyl-8-methylenedodecahydro-1H-7,9a-methanobenzo[a]azulene-1,10-dicarboxylic acid
CID 443453
Methyl kaurenoate
CID 5742847
gibberellin A12 aldehyde(1-)
CID 25244417
gibberellin A15 (open lactone
CID 25245948
gibberellin A12(2-)
CID 25244528
methyl (1S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 24011684

Frequently Asked Questions

What is the IUPAC name of trimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate?
The IUPAC name of trimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate (CID 15000515) is trimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate.
What is the SMILES notation for trimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate?
The canonical SMILES for trimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate is C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C(=O)OC)CCC[C@@](C)(C(=O)OC)[C@H]1[C@@H]3C(=O)OC.
What is the InChIKey of trimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate?
The InChIKey is CVVOOYMCPNGYQG-BUYPHVAFSA-N. The full InChI is InChI=1S/C23H32O6/c1-13-11-22-12-14(13)7-8-15(22)23(20(26)29-5)10-6-9-21(2,19(25)28-4)17(23)16(22)18(24)27-3/h14-17H,1,6-12H2,2-5H3/t14-,15-,16-,17-,21-,22+,23-/m1/s1.
What are the key properties of trimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate?
trimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate has a molecular weight of 404.50 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1R,2S,3R,4R,8R,9R,12R)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate is sourced from PubChem (CID 15000515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).