(13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]

C22H28O2 — CID 88991294

IUPAC(13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
SMILESC=Cc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CCC21OCCO1
InChIInChI=1S/C22H28O2/c1-3-15-4-6-17-16(14-15)5-7-19-18(17)8-10-21(2)20(19)9-11-22(21)23-12-13-24-22/h3-4,6,14,18-20H,1,5,7-13H2,2H3/t18?,19?,20?,21-/m0/s1
InChIKeyVKKMGQWJPCPFPA-FNNAPWSISA-N
MW324.46 g/mol
LogP4.93
Rot. Bonds1

About (13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]

(13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] (PubChem CID 88991294) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is (13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene].

Molecular Properties

Compound Name(13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
PubChem CID88991294
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name(13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
SMILESC=Cc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CCC21OCCO1
InChIInChI=1S/C22H28O2/c1-3-15-4-6-17-16(14-15)5-7-19-18(17)8-10-21(2)20(19)9-11-22(21)23-12-13-24-22/h3-4,6,14,18-20H,1,5,7-13H2,2H3/t18?,19?,20?,21-/m0/s1
InChIKeyVKKMGQWJPCPFPA-FNNAPWSISA-N
XLogP4.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] with MolForge

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Related Compounds

(8'R,9'S,13'S,14'S)-13'-methyl-3'-(2-phenylethenyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 123378745
(8'R,9'S,13'S,14'S)-13'-methyl-3'-[(E)-2-phenylethenyl]spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 90085953
(8'S,9'R,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 6569936
(8'R,9'S,13'S,14'S)-13'-methyl-3'-(1,1,2,2,2-pentadeuterioethyl)spiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 163281876
1-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]piperidine
CID 164675204
[(8'R,9'R,13'S,14'R)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl] acetate
CID 11873015
ethyl 2-[(8'R,9'S,13'S,14'S)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-yl]oxyacetate
CID 15251284
(8'R,9'S,13'S,14'S)-13'-methyl-2'-trimethylsilylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 134840225
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-ol
CID 58791089
(8R,9S,13S,14S,17R)-3-methoxy-13-methylspiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxetane]
CID 72793484
(13'S)-2'-methoxy-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-3'-carboxamide
CID 58791086
(13'S)-2'-ethylsulfanyl-3'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 59676572

Frequently Asked Questions

What is the IUPAC name of (13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]?
The IUPAC name of (13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] (CID 88991294) is (13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene].
What is the SMILES notation for (13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]?
The canonical SMILES for (13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] is C=Cc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CCC21OCCO1.
What is the InChIKey of (13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]?
The InChIKey is VKKMGQWJPCPFPA-FNNAPWSISA-N. The full InChI is InChI=1S/C22H28O2/c1-3-15-4-6-17-16(14-15)5-7-19-18(17)8-10-21(2)20(19)9-11-22(21)23-12-13-24-22/h3-4,6,14,18-20H,1,5,7-13H2,2H3/t18?,19?,20?,21-/m0/s1.
What are the key properties of (13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]?
(13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] has a molecular weight of 324.46 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13'S)-3'-ethenyl-13'-methylspiro[1,3-dioxolane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene] is sourced from PubChem (CID 88991294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).