2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol

C21H32O5 — CID 101165614

IUPAC2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol
SMILESOCC[C@]12C=CCC[C@H]1[C@]1(C3OCCO3)CCCC3(OCCO3)[C@H]1CC2
InChIInChI=1S/C21H32O5/c22-11-10-19-6-2-1-4-16(19)20(18-23-12-13-24-18)7-3-8-21(17(20)5-9-19)25-14-15-26-21/h2,6,16-18,22H,1,3-5,7-15H2/t16-,17+,19-,20-/m1/s1
InChIKeyGUVGESMYCLAGBJ-PIKOESSRSA-N
MW364.48 g/mol
LogP3.02
Rot. Bonds3

About 2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol

2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol (PubChem CID 101165614) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol.

Molecular Properties

Compound Name2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol
PubChem CID101165614
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol
SMILESOCC[C@]12C=CCC[C@H]1[C@]1(C3OCCO3)CCCC3(OCCO3)[C@H]1CC2
InChIInChI=1S/C21H32O5/c22-11-10-19-6-2-1-4-16(19)20(18-23-12-13-24-18)7-3-8-21(17(20)5-9-19)25-14-15-26-21/h2,6,16-18,22H,1,3-5,7-15H2/t16-,17+,19-,20-/m1/s1
InChIKeyGUVGESMYCLAGBJ-PIKOESSRSA-N
XLogP3.02
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol with MolForge

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Related Compounds

(2'R,4'aR,4'bR,8'aS)-4'b-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,8'-2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene]-2'-ol
CID 11382114
(3'aR)-spiro[1,3-dioxolane-2,7'-2,3,4,5,6,7a-hexahydro-1H-indene]-3'a-ol
CID 102125811
(1'R)-spiro[1,3-dioxolane-2,5'-bicyclo[4.2.0]octane]-1'-carboxylic acid
CID 134917059
spiro[1,3-dioxolane-2,2'-7-oxabicyclo[4.1.0]heptane]
CID 10953761
(6R,7R)-1,4-dioxaspiro[4.5]decane-6,7-diol
CID 130977943
2-(7-methyl-1,4-dioxaspiro[4.5]decan-7-yl)ethanol
CID 121222293
2-[(9R)-1,4-dioxaspiro[4.4]nonan-9-yl]acetic acid
CID 98041281
[1-(1,3-dioxolan-2-yl)cyclopentyl]methanol
CID 15324211
5-nitrospiro[1,2,3,4,5,6,7,8a-octahydronaphthalene-8,2'-1,3-dioxolane]-4a-ol
CID 559734
2-[(4aR,8aS)-3,8,8-trimethyl-1,2,5,6,7,8a-hexahydronaphthalen-4a-yl]ethanol
CID 15341881
2-(1-ethylcyclohex-2-en-1-yl)ethanol
CID 11651183
2-(1,4-dioxaspiro[4.5]decan-7-yloxy)ethanol
CID 71322072

Frequently Asked Questions

What is the IUPAC name of 2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol?
The IUPAC name of 2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol (CID 101165614) is 2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol.
What is the SMILES notation for 2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol?
The canonical SMILES for 2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol is OCC[C@]12C=CCC[C@H]1[C@]1(C3OCCO3)CCCC3(OCCO3)[C@H]1CC2.
What is the InChIKey of 2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol?
The InChIKey is GUVGESMYCLAGBJ-PIKOESSRSA-N. The full InChI is InChI=1S/C21H32O5/c22-11-10-19-6-2-1-4-16(19)20(18-23-12-13-24-18)7-3-8-21(17(20)5-9-19)25-14-15-26-21/h2,6,16-18,22H,1,3-5,7-15H2/t16-,17+,19-,20-/m1/s1.
What are the key properties of 2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol?
2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol has a molecular weight of 364.48 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4'aR,4'bR,8'aR,10'aS)-4'a-(1,3-dioxolan-2-yl)spiro[1,3-dioxolane-2,1'-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene]-8'a-yl]ethanol is sourced from PubChem (CID 101165614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).