spiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane]

C17H22 — CID 90920629

IUPACspiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane]
SMILESC1=CC2=CC=C3CCC4(CCC4)CC3C2CC1
InChIInChI=1S/C17H22/c1-2-5-15-13(4-1)6-7-14-8-11-17(9-3-10-17)12-16(14)15/h1,4,6-7,15-16H,2-3,5,8-12H2
InChIKeyXTVRCCSWDRYRAF-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.79
Rot. Bonds

About spiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane]

spiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane] (PubChem CID 90920629) has the molecular formula C17H22 and a molecular weight of 226.36 g/mol. Its IUPAC name is spiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane].

Molecular Properties

Compound Namespiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane]
PubChem CID90920629
Molecular FormulaC17H22
Molecular Weight226.36 g/mol
Exact Mass226.17
IUPAC Namespiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane]
SMILESC1=CC2=CC=C3CCC4(CCC4)CC3C2CC1
InChIInChI=1S/C17H22/c1-2-5-15-13(4-1)6-7-14-8-11-17(9-3-10-17)12-16(14)15/h1,4,6-7,15-16H,2-3,5,8-12H2
InChIKeyXTVRCCSWDRYRAF-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze spiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane] with MolForge

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Related Compounds

6-cyclohexa-2,4-dien-1-yl-3,4,4a,4b,5,6,9,10-octahydrochrysene
CID 91232843
(4aS,4bR)-1,2,3,4,4a,4b,5,6,7,8-decahydrophenanthrene
CID 12714337
10-(trifluoromethyl)spiro[5.5]undecan-3-one
CID 119088360
(2S)-2-[(1-methyl-1,7,8,8a-tetrahydronaphthalen-2-yl)oxymethyl]oxirane
CID 149200276
1,3-difluoro-1,2,3,7,8,8a-hexahydronaphthalene
CID 145389502
(8R,9S,10R,13S,14S)-13-prop-2-ynyl-1,2,7,8,9,10,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 154336368
6-cyclohexa-1,5-dien-1-ylcyclohex-2-en-1-amine
CID 88997048
(6R)-6-[(1R)-2-oxocyclohexyl]cyclohex-2-en-1-one
CID 102033083
7-(2-bicyclo[2.2.1]hept-5-enyl)spiro[3.5]non-7-ene
CID 90902984
(9R,10aR)-9-iodo-3,4,4a,5,6,9,10,10a-octahydrophenanthrene
CID 89170259
9-(azocan-2-yl)spiro[4.5]decan-8-one
CID 114239639
4-spiro[4.5]decan-8-ylcyclohexan-1-one
CID 162454238

Frequently Asked Questions

What is the IUPAC name of spiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane]?
The IUPAC name of spiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane] (CID 90920629) is spiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane].
What is the SMILES notation for spiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane]?
The canonical SMILES for spiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane] is C1=CC2=CC=C3CCC4(CCC4)CC3C2CC1.
What is the InChIKey of spiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane]?
The InChIKey is XTVRCCSWDRYRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22/c1-2-5-15-13(4-1)6-7-14-8-11-17(9-3-10-17)12-16(14)15/h1,4,6-7,15-16H,2-3,5,8-12H2.
What are the key properties of spiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane]?
spiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane] has a molecular weight of 226.36 g/mol, XLogP of 4.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[2,4,4a,4b,5,6-hexahydro-1H-phenanthrene-3,1'-cyclobutane] is sourced from PubChem (CID 90920629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).