(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]

C22H30O2 — CID 163281876

IUPAC(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]
SMILES[2H]C([2H])([2H])C([2H])([2H])c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C22H30O2/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/h4,6,14,18-20H,3,5,7-13H2,1-2H3/t18-,19-,20+,21+/m1/s1/i1D3,3D2
InChIKeyGGTAXPPOJJGHIH-MUUDQPEBSA-N
MW331.51 g/mol
LogP4.85
Rot. Bonds2

About (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]

(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] (PubChem CID 163281876) has the molecular formula C22H30O2 and a molecular weight of 331.51 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID163281876
Molecular FormulaC22H30O2
Molecular Weight331.51 g/mol
Exact Mass331.26
IUPAC Name(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]
SMILES[2H]C([2H])([2H])C([2H])([2H])c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C22H30O2/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/h4,6,14,18-20H,3,5,7-13H2,1-2H3/t18-,19-,20+,21+/m1/s1/i1D3,3D2
InChIKeyGGTAXPPOJJGHIH-MUUDQPEBSA-N
XLogP4.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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] with MolForge

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Related Compounds

(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'-(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
(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
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 (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is [2H]C([2H])([2H])C([2H])([2H])c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of (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]?
The InChIKey is GGTAXPPOJJGHIH-MUUDQPEBSA-N. The full InChI is InChI=1S/C22H30O2/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/h4,6,14,18-20H,3,5,7-13H2,1-2H3/t18-,19-,20+,21+/m1/s1/i1D3,3D2.
What are the key properties of (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]?
(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] has a molecular weight of 331.51 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 163281876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).