(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

C21H28F2O3 — CID 14801348

IUPAC(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
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C(F)F)OCCO5)[C@@H]1CCC2=O
InChIInChI=1S/C21H28F2O3/c1-19-7-6-16-14(15(19)4-5-17(19)24)3-2-13-12-20(25-10-11-26-20)8-9-21(13,16)18(22)23/h2,14-16,18H,3-12H2,1H3/t14-,15-,16-,19-,21+/m0/s1
InChIKeyKNPXQDFGKXBXIU-RMWAXNGCSA-N
MW366.45 g/mol
LogP4.51
Rot. Bonds1

About (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

(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 (PubChem CID 14801348) has the molecular formula C21H28F2O3 and a molecular weight of 366.45 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14801348
Molecular FormulaC21H28F2O3
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(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
SMILESC[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C(F)F)OCCO5)[C@@H]1CCC2=O
InChIInChI=1S/C21H28F2O3/c1-19-7-6-16-14(15(19)4-5-17(19)24)3-2-13-12-20(25-10-11-26-20)8-9-21(13,16)18(22)23/h2,14-16,18H,3-12H2,1H3/t14-,15-,16-,19-,21+/m0/s1
InChIKeyKNPXQDFGKXBXIU-RMWAXNGCSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CC[C@H]3[C@@H](CC=C4CC5(CC[C@@]43C(F)F)OCCO5)[C@@H]1CCC2=O.
What is the InChIKey of (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?
The InChIKey is KNPXQDFGKXBXIU-RMWAXNGCSA-N. The full InChI is InChI=1S/C21H28F2O3/c1-19-7-6-16-14(15(19)4-5-17(19)24)3-2-13-12-20(25-10-11-26-20)8-9-21(13,16)18(22)23/h2,14-16,18H,3-12H2,1H3/t14-,15-,16-,19-,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 366.45 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 14801348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).