(8'S,9'S,10'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one

C22H30O3 — CID 169440323

IUPAC(8'S,9'S,10'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESC=C1C[C@]2(CC)C(=O)CC[C@H]2[C@@H]2CC=C3CC4(CC[C@@H]3[C@@H]12)OCCO4
InChIInChI=1S/C22H30O3/c1-3-21-12-14(2)20-16-8-9-22(24-10-11-25-22)13-15(16)4-5-17(20)18(21)6-7-19(21)23/h4,16-18,20H,2-3,5-13H2,1H3/t16-,17-,18-,20+,21-/m0/s1
InChIKeyOTXKUBNWDUXNIS-RDIJVOARSA-N
MW342.48 g/mol
LogP4.43
Rot. Bonds1

About (8'S,9'S,10'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one

(8'S,9'S,10'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one (PubChem CID 169440323) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (8'S,9'S,10'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one.

Molecular Properties

Compound Name(8'S,9'S,10'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
PubChem CID169440323
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(8'S,9'S,10'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one
SMILESC=C1C[C@]2(CC)C(=O)CC[C@H]2[C@@H]2CC=C3CC4(CC[C@@H]3[C@@H]12)OCCO4
InChIInChI=1S/C22H30O3/c1-3-21-12-14(2)20-16-8-9-22(24-10-11-25-22)13-15(16)4-5-17(20)18(21)6-7-19(21)23/h4,16-18,20H,2-3,5-13H2,1H3/t16-,17-,18-,20+,21-/m0/s1
InChIKeyOTXKUBNWDUXNIS-RDIJVOARSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.43
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'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-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'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The IUPAC name of (8'S,9'S,10'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one (CID 169440323) is (8'S,9'S,10'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one.
What is the SMILES notation for (8'S,9'S,10'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The canonical SMILES for (8'S,9'S,10'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one is C=C1C[C@]2(CC)C(=O)CC[C@H]2[C@@H]2CC=C3CC4(CC[C@@H]3[C@@H]12)OCCO4.
What is the InChIKey of (8'S,9'S,10'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
The InChIKey is OTXKUBNWDUXNIS-RDIJVOARSA-N. The full InChI is InChI=1S/C22H30O3/c1-3-21-12-14(2)20-16-8-9-22(24-10-11-25-22)13-15(16)4-5-17(20)18(21)6-7-19(21)23/h4,16-18,20H,2-3,5-13H2,1H3/t16-,17-,18-,20+,21-/m0/s1.
What are the key properties of (8'S,9'S,10'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one?
(8'S,9'S,10'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one has a molecular weight of 342.48 g/mol, XLogP of 4.43, 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'R,13'S,14'S)-13'-ethyl-11'-methylidenespiro[1,3-dioxolane-2,3'-2,4,7,8,9,10,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene]-17'-one is sourced from PubChem (CID 169440323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).