(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

C21H27FO3 — CID 18635393

IUPAC(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
SMILESCC1=C2CC3(CCC2CC2C1=CC[C@@]1(C)C(=O)CCC21F)OCCO3
InChIInChI=1S/C21H27FO3/c1-13-15-4-6-19(2)18(23)5-8-21(19,22)17(15)11-14-3-7-20(12-16(13)14)24-9-10-25-20/h4,14,17H,3,5-12H2,1-2H3/t14?,17?,19-,21?/m0/s1
InChIKeyPWHBUPDOMCFMJE-TYKHQRNQSA-N
MW346.44 g/mol
LogP4.27
Rot. Bonds

About (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

(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 (PubChem CID 18635393) has the molecular formula C21H27FO3 and a molecular weight of 346.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID18635393
Molecular FormulaC21H27FO3
Molecular Weight346.44 g/mol
Exact Mass346.19
IUPAC Name(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
SMILESCC1=C2CC3(CCC2CC2C1=CC[C@@]1(C)C(=O)CCC21F)OCCO3
InChIInChI=1S/C21H27FO3/c1-13-15-4-6-19(2)18(23)5-8-21(19,22)17(15)11-14-3-7-20(12-16(13)14)24-9-10-25-20/h4,14,17H,3,5-12H2,1-2H3/t14?,17?,19-,21?/m0/s1
InChIKeyPWHBUPDOMCFMJE-TYKHQRNQSA-N
XLogP4.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

10,13-Dimethyl-1,4,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2h)-one
CID 567207
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
(13'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
CID 60139994
3,3-Ethylenedioxyandrost-5-en-17-one
CID 10758834
(13S)-13-Ethyl-11-methylene-1,4,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-3,2'-[1,3]dioxolan]-17(2H)-one
CID 169440323
3,3-Dimethoxyestra-5(10),9(11)-dien-17-one
CID 11381518
(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
1-[(4E,7aS)-4-[2-(1,4-dioxaspiro[4.5]decan-8-ylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethanone
CID 44324394
13-Methylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-one
CID 4680818
(8'S,9'S,10'S,13'S,14'S)-10'-(difluoromethyl)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
CID 14801348
(8'S,13'S,14'S,17'R)-17'-fluoro-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]
CID 66931679

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C2CC3(CCC2CC2C1=CC[C@@]1(C)C(=O)CCC21F)OCCO3.
What is the InChIKey of (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?
The InChIKey is PWHBUPDOMCFMJE-TYKHQRNQSA-N. The full InChI is InChI=1S/C21H27FO3/c1-13-15-4-6-19(2)18(23)5-8-21(19,22)17(15)11-14-3-7-20(12-16(13)14)24-9-10-25-20/h4,14,17H,3,5-12H2,1-2H3/t14?,17?,19-,21?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.44 g/mol, XLogP of 4.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 18635393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).