methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate

C24H30O5 — CID 21133145

IUPACmethyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
SMILESCOC(=O)C1CC2=CC(=O)CCC2(C)C2C=CC3(C)C(CCC34CCC(=O)O4)C12
InChIInChI=1S/C24H30O5/c1-22-8-4-15(25)12-14(22)13-16(21(27)28-3)20-17(22)5-9-23(2)18(20)6-10-24(23)11-7-19(26)29-24/h5,9,12,16-18,20H,4,6-8,10-11,13H2,1-3H3
InChIKeyFURKMCSWGYMQIF-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.77
Rot. Bonds1

About methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate

methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate (PubChem CID 21133145) has the molecular formula C24H30O5 and a molecular weight of 398.50 g/mol. Its IUPAC name is methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate.

Molecular Properties

Compound Namemethyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
PubChem CID21133145
Molecular FormulaC24H30O5
Molecular Weight398.50 g/mol
Exact Mass398.21
IUPAC Namemethyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
SMILESCOC(=O)C1CC2=CC(=O)CCC2(C)C2C=CC3(C)C(CCC34CCC(=O)O4)C12
InChIInChI=1S/C24H30O5/c1-22-8-4-15(25)12-14(22)13-16(21(27)28-3)20-17(22)5-9-23(2)18(20)6-10-24(23)11-7-19(26)29-24/h5,9,12,16-18,20H,4,6-8,10-11,13H2,1-3H3
InChIKeyFURKMCSWGYMQIF-UHFFFAOYSA-N
XLogP3.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate with MolForge

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Related Compounds

methyl (7R,8S,9S,10R,11R,13S)-10,11,13-trimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 58825369
methyl 11-methoxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 20670200
methyl (7R,10R,11R,13S,17R)-11-acetyloxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 59086330
methyl (7S,8S,9S,10R,11R,13S,14S,17R)-11-acetyloxy-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 134990996
methyl (7R,10R,11R,13S)-10,13-dimethyl-11-methylsulfonyloxy-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 58700854
methyl (7R,8R,10S,13R,14R,17S)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 124897993
methyl (7R,8S,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 40544147
methyl (8R,10S,13S,14R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 129317533
methane;methyl (7R,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate
CID 161131251
methyl N-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl]carbamate
CID 90679212
(7R,8R,10R,13S,14S,17R)-7-(2-methoxy-2-propan-2-yloxyacetyl)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 59773179
methyl (1R,2S,9R,10R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-carboxylate
CID 58595788

Frequently Asked Questions

What is the IUPAC name of methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate?
The IUPAC name of methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate (CID 21133145) is methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate.
What is the SMILES notation for methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate?
The canonical SMILES for methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate is COC(=O)C1CC2=CC(=O)CCC2(C)C2C=CC3(C)C(CCC34CCC(=O)O4)C12.
What is the InChIKey of methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate?
The InChIKey is FURKMCSWGYMQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O5/c1-22-8-4-15(25)12-14(22)13-16(21(27)28-3)20-17(22)5-9-23(2)18(20)6-10-24(23)11-7-19(26)29-24/h5,9,12,16-18,20H,4,6-8,10-11,13H2,1-3H3.
What are the key properties of methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate?
methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 3.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate is sourced from PubChem (CID 21133145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).