dimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate

C24H34O7 — CID 11037456

IUPACdimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)C[C@H](OCOC)C[C@@](C)(C(=O)OC)[C@H]1[C@@H]3C(=O)OC
InChIInChI=1S/C24H34O7/c1-14-8-23-9-15(14)6-7-17(23)24(12-25)11-16(31-13-28-3)10-22(2,21(27)30-5)19(24)18(23)20(26)29-4/h12,15-19H,1,6-11,13H2,2-5H3/t15-,16-,17-,18-,19-,22-,23+,24-/m1/s1
InChIKeyOFGHADNQZHXBAA-REDZLDEMSA-N
MW434.53 g/mol
LogP2.92
Rot. Bonds6

About dimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate

dimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate (PubChem CID 11037456) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is dimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
PubChem CID11037456
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Namedimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)C[C@H](OCOC)C[C@@](C)(C(=O)OC)[C@H]1[C@@H]3C(=O)OC
InChIInChI=1S/C24H34O7/c1-14-8-23-9-15(14)6-7-17(23)24(12-25)11-16(31-13-28-3)10-22(2,21(27)30-5)19(24)18(23)20(26)29-4/h12,15-19H,1,6-11,13H2,2-5H3/t15-,16-,17-,18-,19-,22-,23+,24-/m1/s1
InChIKeyOFGHADNQZHXBAA-REDZLDEMSA-N
XLogP2.92
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate (CID 11037456) is dimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate is C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C=O)C[C@H](OCOC)C[C@@](C)(C(=O)OC)[C@H]1[C@@H]3C(=O)OC.
What is the InChIKey of dimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate?
The InChIKey is OFGHADNQZHXBAA-REDZLDEMSA-N. The full InChI is InChI=1S/C24H34O7/c1-14-8-23-9-15(14)6-7-17(23)24(12-25)11-16(31-13-28-3)10-22(2,21(27)30-5)19(24)18(23)20(26)29-4/h12,15-19H,1,6-11,13H2,2-5H3/t15-,16-,17-,18-,19-,22-,23+,24-/m1/s1.
What are the key properties of dimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate?
dimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate has a molecular weight of 434.53 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3S,4R,6S,8R,9R,12R)-8-formyl-6-(methoxymethoxy)-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate is sourced from PubChem (CID 11037456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).