1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one

C24H34O3 — CID 632806

IUPAC1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
SMILESCCOC1=CCCC2=CCC3C(CCC4(C)C3CCC43CCC(=O)O3)C21C
InChIInChI=1S/C24H34O3/c1-4-26-20-7-5-6-16-8-9-17-18-11-14-24(15-12-21(25)27-24)22(18,2)13-10-19(17)23(16,20)3/h7-8,17-19H,4-6,9-15H2,1-3H3
InChIKeyMYJAIBCFOWBIBW-UHFFFAOYSA-N
MW370.53 g/mol
LogP5.56
Rot. Bonds2

About 1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one

1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one (PubChem CID 632806) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is 1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one.

Molecular Properties

Compound Name1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
PubChem CID632806
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
SMILESCCOC1=CCCC2=CCC3C(CCC4(C)C3CCC43CCC(=O)O3)C21C
InChIInChI=1S/C24H34O3/c1-4-26-20-7-5-6-16-8-9-17-18-11-14-24(15-12-21(25)27-24)22(18,2)13-10-19(17)23(16,20)3/h7-8,17-19H,4-6,9-15H2,1-3H3
InChIKeyMYJAIBCFOWBIBW-UHFFFAOYSA-N
XLogP5.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,8S,9R,10R,13S,14S,17R)-3-hydroxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 124902421
(10R,13S)-3-hydroxy-10,13-dimethylspiro[1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 17386583
(10R,13S,17S)-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 18594033
(8R,9R,10R,13S,14S,17R)-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 7076287
(8R,9S,10S,13R,14R,17R)-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 11888958
(10R,17R)-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione;methyl formate
CID 143813059
(10,13-dimethyl-5'-oxospiro[1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-oxolane]-3-yl) acetate
CID 3780168
(2Z)-2-(3a,6-dimethyl-5'-oxo-6-propylspiro[2,4,5,5a,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalene-3,2'-oxolane]-7-ylidene)acetaldehyde
CID 142980424
(10R,11R,13S,17R)-11-(2-methoxyethoxymethoxy)-10,13-dimethylspiro[2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione
CID 91402356
CID 10788189
CID 10788189
(8R,9S,13S,14S,17S)-3-hydroxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one
CID 11209591
CID 44582606
CID 44582606

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one?
The IUPAC name of 1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one (CID 632806) is 1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one.
What is the SMILES notation for 1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one?
The canonical SMILES for 1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one is CCOC1=CCCC2=CCC3C(CCC4(C)C3CCC43CCC(=O)O3)C21C.
What is the InChIKey of 1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one?
The InChIKey is MYJAIBCFOWBIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3/c1-4-26-20-7-5-6-16-8-9-17-18-11-14-24(15-12-21(25)27-24)22(18,2)13-10-19(17)23(16,20)3/h7-8,17-19H,4-6,9-15H2,1-3H3.
What are the key properties of 1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one?
1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one has a molecular weight of 370.53 g/mol, XLogP of 5.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-10,13-dimethylspiro[3,4,7,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-17,5'-oxolane]-2'-one is sourced from PubChem (CID 632806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).