(3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol

C21H29FO3 — CID 18635394

IUPAC(3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol
SMILESCC1=C2CC3(CCC2CC2C1=CC(F)[C@@]1(C)CCCC21O)OCCO3
InChIInChI=1S/C21H29FO3/c1-13-15-11-18(22)19(2)5-3-6-21(19,23)17(15)10-14-4-7-20(12-16(13)14)24-8-9-25-20/h11,14,17-18,23H,3-10,12H2,1-2H3/t14?,17?,18?,19-,21?/m1/s1
InChIKeyHUEAAKQLFVXFEY-ITMZPOEDSA-N
MW348.46 g/mol
LogP4.07
Rot. Bonds

About (3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol

(3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol (PubChem CID 18635394) has the molecular formula C21H29FO3 and a molecular weight of 348.46 g/mol. Its IUPAC name is (3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol.

Molecular Properties

Compound Name(3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol
PubChem CID18635394
Molecular FormulaC21H29FO3
Molecular Weight348.46 g/mol
Exact Mass348.21
IUPAC Name(3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol
SMILESCC1=C2CC3(CCC2CC2C1=CC(F)[C@@]1(C)CCCC21O)OCCO3
InChIInChI=1S/C21H29FO3/c1-13-15-11-18(22)19(2)5-3-6-21(19,23)17(15)10-14-4-7-20(12-16(13)14)24-8-9-25-20/h11,14,17-18,23H,3-10,12H2,1-2H3/t14?,17?,18?,19-,21?/m1/s1
InChIKeyHUEAAKQLFVXFEY-ITMZPOEDSA-N
XLogP4.07
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,13S,14S,17R)-17-allyl-13-methyl-1,2,4,6,7,8,12,13,14,15,16,17-dodecahydrospiro(cyclopenta(a)phenanthrene-3,2'-(1,3)dioxolan)-17ol
CID 14988801
(8S,13S,14S,17R)-13-Methyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,6,7,8,12,13,14,15,16,17-dodecahydrospiro(cyclopenta(a)phenanthrene-3,2'-(1,3)dioxolan)-17-ol
CID 90148153
(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
(13'S,17'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 60139993
8-[(1S,3aS,7aS)-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-1,2,3,3a,6,7-hexahydroinden-5-yl]-1,4-dioxaspiro[4.5]dec-7-ene
CID 16038727
3,3-Ethylenedioxy-19,19-difluoroandrost-5-en-17beta-ol
CID 14801346
3,20-Bis(ethylenedioxy)-19-norpregna-5(10)9(11)dien-17-ol
CID 15085867
(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
3,3-Ethylenedioxy-17beta-hydroxy-17-(2,3,3-trifluoroprop-2-enyl)-5(10),9(11)-estradiene
CID 71236707
(13S,17R)-13-methyl-17-(2,3,3-trifluoroprop-2-enyl)spiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 71241690
3,3-Ethylenedioxy-17beta-hydroxy-17-(1,1,2,2,2-pentafluoroethyl)-estra-5(10),9(11)-diene
CID 86676105
(3R,8R,9S,10R,13S,14S)-6-fluoro-3,13-dimethylspiro[1,2,4,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dioxolane]-3-ol
CID 89508293

Frequently Asked Questions

What is the IUPAC name of (3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol?
The IUPAC name of (3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol (CID 18635394) is (3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol.
What is the SMILES notation for (3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol?
The canonical SMILES for (3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol is CC1=C2CC3(CCC2CC2C1=CC(F)[C@@]1(C)CCCC21O)OCCO3.
What is the InChIKey of (3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol?
The InChIKey is HUEAAKQLFVXFEY-ITMZPOEDSA-N. The full InChI is InChI=1S/C21H29FO3/c1-13-15-11-18(22)19(2)5-3-6-21(19,23)17(15)10-14-4-7-20(12-16(13)14)24-8-9-25-20/h11,14,17-18,23H,3-10,12H2,1-2H3/t14?,17?,18?,19-,21?/m1/s1.
What are the key properties of (3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol?
(3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol has a molecular weight of 348.46 g/mol, XLogP of 4.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-4-fluoro-3a,6-dimethylspiro[1,2,3,4,7,9,10,10a,11,11a-decahydrocyclopenta[a]anthracene-8,2'-1,3-dioxolane]-11b-ol is sourced from PubChem (CID 18635394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).