2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane]

C22H24O — CID 59109016

IUPAC2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane]
SMILESc1ccc(C23OC2C2(CCCCC2)CCc2ccccc23)cc1
InChIInChI=1S/C22H24O/c1-3-10-18(11-4-1)22-19-12-6-5-9-17(19)13-16-21(20(22)23-22)14-7-2-8-15-21/h1,3-6,9-12,20H,2,7-8,13-16H2
InChIKeySCAGSYYGJMRAEK-UHFFFAOYSA-N
MW304.43 g/mol
LogP5.23
Rot. Bonds1

About 2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane]

2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane] (PubChem CID 59109016) has the molecular formula C22H24O and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane].

Molecular Properties

Compound Name2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane]
PubChem CID59109016
Molecular FormulaC22H24O
Molecular Weight304.43 g/mol
Exact Mass304.18
IUPAC Name2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane]
SMILESc1ccc(C23OC2C2(CCCCC2)CCc2ccccc23)cc1
InChIInChI=1S/C22H24O/c1-3-10-18(11-4-1)22-19-12-6-5-9-17(19)13-16-21(20(22)23-22)14-7-2-8-15-21/h1,3-6,9-12,20H,2,7-8,13-16H2
InChIKeySCAGSYYGJMRAEK-UHFFFAOYSA-N
XLogP5.23
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.43
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane] with MolForge

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Related Compounds

spiro[1,2-dihydroisoindole-3,5'-6,7,8,9-tetrahydrobenzo[7]annulene];hydrochloride
CID 45262581
1-(1-phenylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 173460746
3,3-diphenyl-1,4-dioxaspiro[4.4]nonan-2-ol
CID 67848776
1-[2-(1-hydroxycyclohexyl)ethynyl]-3,4-dihydro-2H-naphthalen-1-ol
CID 102249674
(1S)-1-chloro-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 67733183
cyclohexanamine;spiro[1,2-dihydroindene-3,1'-cyclopropane]
CID 145339125
1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol
CID 12012987
spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-amine
CID 71743862
(5-amino-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl)methanol
CID 61055624
(1S)-1-[(1S)-1-hydroxy-3,4-dihydro-2H-naphthalen-1-yl]-3,4-dihydro-2H-naphthalen-1-ol
CID 10957368
1,1-diphenyl-3,4-dihydro-2H-isoquinoline
CID 59396601
5-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 15751789

Frequently Asked Questions

What is the IUPAC name of 2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane]?
The IUPAC name of 2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane] (CID 59109016) is 2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane].
What is the SMILES notation for 2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane]?
The canonical SMILES for 2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane] is c1ccc(C23OC2C2(CCCCC2)CCc2ccccc23)cc1.
What is the InChIKey of 2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane]?
The InChIKey is SCAGSYYGJMRAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O/c1-3-10-18(11-4-1)22-19-12-6-5-9-17(19)13-16-21(20(22)23-22)14-7-2-8-15-21/h1,3-6,9-12,20H,2,7-8,13-16H2.
What are the key properties of 2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane]?
2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane] has a molecular weight of 304.43 g/mol, XLogP of 5.23, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylspiro[3-oxatricyclo[6.4.0.02,4]dodeca-1(12),8,10-triene-5,1'-cyclohexane] is sourced from PubChem (CID 59109016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).