dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate

C24H34O6 — CID 11846766

IUPACdimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate
SMILESCCC(=O)[C@@H]1C[C@@H](C)[C@@](C)(C(=O)OC)[C@H]2CC[C@H]3[C@@H](C=CC(=O)[C@]3(C)C(=O)OC)[C@H]12
InChIInChI=1S/C24H34O6/c1-7-18(25)15-12-13(2)23(3,21(27)29-5)17-10-9-16-14(20(15)17)8-11-19(26)24(16,4)22(28)30-6/h8,11,13-17,20H,7,9-10,12H2,1-6H3/t13-,14-,15+,16+,17+,20-,23-,24-/m1/s1
InChIKeyIISHBJUOLQVESY-IWUJDIGSSA-N
MW418.53 g/mol
LogP3.38
Rot. Bonds4

About dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate

dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate (PubChem CID 11846766) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate
PubChem CID11846766
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Namedimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate
SMILESCCC(=O)[C@@H]1C[C@@H](C)[C@@](C)(C(=O)OC)[C@H]2CC[C@H]3[C@@H](C=CC(=O)[C@]3(C)C(=O)OC)[C@H]12
InChIInChI=1S/C24H34O6/c1-7-18(25)15-12-13(2)23(3,21(27)29-5)17-10-9-16-14(20(15)17)8-11-19(26)24(16,4)22(28)30-6/h8,11,13-17,20H,7,9-10,12H2,1-6H3/t13-,14-,15+,16+,17+,20-,23-,24-/m1/s1
InChIKeyIISHBJUOLQVESY-IWUJDIGSSA-N
XLogP3.38
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate (CID 11846766) is dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate is CCC(=O)[C@@H]1C[C@@H](C)[C@@](C)(C(=O)OC)[C@H]2CC[C@H]3[C@@H](C=CC(=O)[C@]3(C)C(=O)OC)[C@H]12.
What is the InChIKey of dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate?
The InChIKey is IISHBJUOLQVESY-IWUJDIGSSA-N. The full InChI is InChI=1S/C24H34O6/c1-7-18(25)15-12-13(2)23(3,21(27)29-5)17-10-9-16-14(20(15)17)8-11-19(26)24(16,4)22(28)30-6/h8,11,13-17,20H,7,9-10,12H2,1-6H3/t13-,14-,15+,16+,17+,20-,23-,24-/m1/s1.
What are the key properties of dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate?
dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate has a molecular weight of 418.53 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,4R,4aS,4bS,8R,8aS,10aS)-1,2,8-trimethyl-7-oxo-4-propanoyl-3,4,4a,4b,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarboxylate is sourced from PubChem (CID 11846766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).