3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one

C22H30O — CID 142151434

IUPAC3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one
SMILESCC(C)CCC1CC(=O)C12CCC1CCc3ccccc3C1C2
InChIInChI=1S/C22H30O/c1-15(2)7-10-18-13-21(23)22(18)12-11-17-9-8-16-5-3-4-6-19(16)20(17)14-22/h3-6,15,17-18,20H,7-14H2,1-2H3
InChIKeyZSUDDZZNLRXTRK-UHFFFAOYSA-N
MW310.48 g/mol
LogP5.53
Rot. Bonds3

About 3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one

3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one (PubChem CID 142151434) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is 3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one.

Molecular Properties

Compound Name3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one
PubChem CID142151434
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one
SMILESCC(C)CCC1CC(=O)C12CCC1CCc3ccccc3C1C2
InChIInChI=1S/C22H30O/c1-15(2)7-10-18-13-21(23)22(18)12-11-17-9-8-16-5-3-4-6-19(16)20(17)14-22/h3-6,15,17-18,20H,7-14H2,1-2H3
InChIKeyZSUDDZZNLRXTRK-UHFFFAOYSA-N
XLogP5.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one with MolForge

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Related Compounds

1-(3-methylbutyl)-2,4,4a,9,10,10a-hexahydro-1H-phenanthren-3-one
CID 142151354
1-(3-methylbutyl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 142663550
1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalene
CID 156649341
1,3,3a,4,5,9b-hexahydrocyclopenta[a]naphthalen-2-one
CID 19347400
(4aS,10aS)-3,4,4a,9,10,10a-hexahydro-1H-phenanthren-2-one
CID 141032918
2-(4-methylpentyl)-1,2,3,4-tetrahydronaphthalene
CID 102001272
(13S,15R)-15-but-3-enyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 154999207
[(1R,2R)-1-methyl-2-(3-methylbutyl)cyclopropyl]benzene
CID 166439838
(3aR,9bR)-2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 10261870
(1S)-1-cyclopentyl-2,3-dihydro-1H-indene
CID 134946753
(1R)-1-propan-2-yl-2,3-dihydro-1H-indene
CID 59961726
N-methyl-2-(4-methylpentyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 83157787

Frequently Asked Questions

What is the IUPAC name of 3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one?
The IUPAC name of 3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one (CID 142151434) is 3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one.
What is the SMILES notation for 3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one?
The canonical SMILES for 3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one is CC(C)CCC1CC(=O)C12CCC1CCc3ccccc3C1C2.
What is the InChIKey of 3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one?
The InChIKey is ZSUDDZZNLRXTRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O/c1-15(2)7-10-18-13-21(23)22(18)12-11-17-9-8-16-5-3-4-6-19(16)20(17)14-22/h3-6,15,17-18,20H,7-14H2,1-2H3.
What are the key properties of 3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one?
3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one has a molecular weight of 310.48 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(3-methylbutyl)spiro[2,4,4a,9,10,10a-hexahydro-1H-phenanthrene-3,2'-cyclobutane]-1'-one is sourced from PubChem (CID 142151434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).