(8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one

C21H26O3 — CID 54416249

IUPAC(8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCCC1CC2=C3C=C[C@@H]4C(=O)CC[C@H]4[C@@H]3CCC2=CC12OCCO2
InChIInChI=1S/C21H26O3/c1-2-14-11-19-13(12-21(14)23-9-10-24-21)3-4-15-16-7-8-20(22)18(16)6-5-17(15)19/h5-6,12,14-16,18H,2-4,7-11H2,1H3/t14?,15-,16-,18-/m0/s1
InChIKeyVXQHDTMDIKIRIB-OVQIEAOZSA-N
MW326.44 g/mol
LogP3.96
Rot. Bonds1

About (8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one

(8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one (PubChem CID 54416249) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name(8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
PubChem CID54416249
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESCCC1CC2=C3C=C[C@@H]4C(=O)CC[C@H]4[C@@H]3CCC2=CC12OCCO2
InChIInChI=1S/C21H26O3/c1-2-14-11-19-13(12-21(14)23-9-10-24-21)3-4-15-16-7-8-20(22)18(16)6-5-17(15)19/h5-6,12,14-16,18H,2-4,7-11H2,1H3/t14?,15-,16-,18-/m0/s1
InChIKeyVXQHDTMDIKIRIB-OVQIEAOZSA-N
XLogP3.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one with MolForge

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Related Compounds

Estra-5(10),9(11)-diene-3,17-dione, cyclic 3-(1,2-ethanediyl acetal)
CID 7076399
Estra-5(10),9(11)-dien-3-one, 17-methyl-17-(1-oxopropyl)-, cyclic 3-(1,2-ethanediyl acetal), (17beta)-
CID 11079185
(8S,13S,14S)-13-ethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 15158994
13-Methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 4680818
(3'aS)-11'b-fluoro-3'a,6'-dimethylspiro[1,3-dioxolane-2,8'-2,4,7,9,10,10a,11,11a-octahydro-1H-cyclopenta[a]anthracene]-3'-one
CID 18635393
(8R,13R,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 928567
(7R,8R,13S,14S)-7-(difluoromethyl)-13-methylspiro[1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 154150086
3-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-2-methylcyclopentan-1-one
CID 71813619
(8S,13S,14R)-13-methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 6546062
13-Methylspiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 13769378
(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 14152143
(8'R,9'S,10'R,13'S,14'S)-10',13'-dimethylspiro[1,3-dioxolane-2,3'-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 14974600

Frequently Asked Questions

What is the IUPAC name of (8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of (8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one (CID 54416249) is (8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for (8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for (8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one is CCC1CC2=C3C=C[C@@H]4C(=O)CC[C@H]4[C@@H]3CCC2=CC12OCCO2.
What is the InChIKey of (8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The InChIKey is VXQHDTMDIKIRIB-OVQIEAOZSA-N. The full InChI is InChI=1S/C21H26O3/c1-2-14-11-19-13(12-21(14)23-9-10-24-21)3-4-15-16-7-8-20(22)18(16)6-5-17(15)19/h5-6,12,14-16,18H,2-4,7-11H2,1H3/t14?,15-,16-,18-/m0/s1.
What are the key properties of (8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
(8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one has a molecular weight of 326.44 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8'S,13'S,14'S)-2'-ethylspiro[1,3-dioxolane-2,3'-2,6,7,8,13,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 54416249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).