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

C23H32O7 — CID 22295977

IUPACtrimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)OC)CCC[C@@](C)(C(=O)OC)[C@H]1[C@@H]3C(=O)OC
InChIInChI=1S/C23H32O7/c1-13-11-21-12-22(13,27)10-7-14(21)23(19(26)30-5)9-6-8-20(2,18(25)29-4)16(23)15(21)17(24)28-3/h14-16,27H,1,6-12H2,2-5H3/t14-,15-,16-,20-,21+,22+,23-/m1/s1
InChIKeySIBNRPUFVWNDKS-NKAHVNSRSA-N
MW420.50 g/mol
LogP2.41
Rot. Bonds3

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

trimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate (PubChem CID 22295977) has the molecular formula C23H32O7 and a molecular weight of 420.50 g/mol. Its IUPAC name is trimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
PubChem CID22295977
Molecular FormulaC23H32O7
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Nametrimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C(=O)OC)CCC[C@@](C)(C(=O)OC)[C@H]1[C@@H]3C(=O)OC
InChIInChI=1S/C23H32O7/c1-13-11-21-12-22(13,27)10-7-14(21)23(19(26)30-5)9-6-8-20(2,18(25)29-4)16(23)15(21)17(24)28-3/h14-16,27H,1,6-12H2,2-5H3/t14-,15-,16-,20-,21+,22+,23-/m1/s1
InChIKeySIBNRPUFVWNDKS-NKAHVNSRSA-N
XLogP2.41
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 534591
dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 529656
dimethyl (1R,2S,3S,4R,8R,9R)-8-formyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 91747065
methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate
CID 133123520
methyl (1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 169443631
dimethyl (1R,4aS,4bR,7S,8aS,9R,9aR)-7-ethenyl-8a-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,9,9a-octahydro-2H-fluorene-1,9-dicarboxylate
CID 10937733
trimethyl (1R,2S,6R,8R,12R)-4-methyl-13-methylidene-6-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
CID 6431399
(1S,2S,3S,4R,8R,9S,12S)-8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
CID 163048065
methyl 13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 3795051
methyl (1R,4R,5R,9R,10S,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 6713069
methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 159769622
(1S,2S,3S,4S,5S,8R,9R,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylic acid
CID 5460656

Frequently Asked Questions

What is the IUPAC name of trimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate?
The IUPAC name of trimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate (CID 22295977) is trimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate.
What is the SMILES notation for trimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate?
The canonical SMILES for trimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate is C=C1C[C@]23C[C@@]1(O)CC[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 (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate?
The InChIKey is SIBNRPUFVWNDKS-NKAHVNSRSA-N. The full InChI is InChI=1S/C23H32O7/c1-13-11-21-12-22(13,27)10-7-14(21)23(19(26)30-5)9-6-8-20(2,18(25)29-4)16(23)15(21)17(24)28-3/h14-16,27H,1,6-12H2,2-5H3/t14-,15-,16-,20-,21+,22+,23-/m1/s1.
What are the key properties of trimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate?
trimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate has a molecular weight of 420.50 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate is sourced from PubChem (CID 22295977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).