dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate

C22H30O6 — CID 534591

IUPACdimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
SMILESC=C1CC23CC1(O)CCC2C1(C=O)CCCC(C)(C(=O)OC)C1C3C(=O)OC
InChIInChI=1S/C22H30O6/c1-13-10-21-11-22(13,26)9-6-14(21)20(12-23)8-5-7-19(2,18(25)28-4)16(20)15(21)17(24)27-3/h12,14-16,26H,1,5-11H2,2-4H3
InChIKeyBHCZWSIRDIJOBA-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.43
Rot. Bonds3

About dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate

dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate (PubChem CID 534591) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
PubChem CID534591
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Namedimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
SMILESC=C1CC23CC1(O)CCC2C1(C=O)CCCC(C)(C(=O)OC)C1C3C(=O)OC
InChIInChI=1S/C22H30O6/c1-13-10-21-11-22(13,26)9-6-14(21)20(12-23)8-5-7-19(2,18(25)28-4)16(20)15(21)17(24)27-3/h12,14-16,26H,1,5-11H2,2-4H3
InChIKeyBHCZWSIRDIJOBA-UHFFFAOYSA-N
XLogP2.43
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
(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
dimethyl (1R,8R,12R,14R)-8-formyl-4-methyl-13-methylidene-14-trimethylsilyloxytetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 24883914
dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 529656
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
8-formyl-12,14-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
CID 14160523
2-formyl-12-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid
CID 14635436
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate?
The IUPAC name of dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate (CID 534591) is dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate?
The canonical SMILES for dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate is C=C1CC23CC1(O)CCC2C1(C=O)CCCC(C)(C(=O)OC)C1C3C(=O)OC.
What is the InChIKey of dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate?
The InChIKey is BHCZWSIRDIJOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6/c1-13-10-21-11-22(13,26)9-6-14(21)20(12-23)8-5-7-19(2,18(25)28-4)16(20)15(21)17(24)27-3/h12,14-16,26H,1,5-11H2,2-4H3.
What are the key properties of dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate?
dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate has a molecular weight of 390.48 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate is sourced from PubChem (CID 534591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).