(1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one

C23H24OS — CID 101383864

IUPAC(1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@]21SC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24OS/c1-20(2)18-14-15-21(20,3)19(24)23(18)22(25-23,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3/t18-,21-,23-/m0/s1
InChIKeyXDXSWEJHGFYIPY-HARLFGEKSA-N
MW348.51 g/mol
LogP5.44
Rot. Bonds2

About (1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one

(1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one (PubChem CID 101383864) has the molecular formula C23H24OS and a molecular weight of 348.51 g/mol. Its IUPAC name is (1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one.

Molecular Properties

Compound Name(1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one
PubChem CID101383864
Molecular FormulaC23H24OS
Molecular Weight348.51 g/mol
Exact Mass348.15
IUPAC Name(1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@]21SC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24OS/c1-20(2)18-14-15-21(20,3)19(24)23(18)22(25-23,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3/t18-,21-,23-/m0/s1
InChIKeyXDXSWEJHGFYIPY-HARLFGEKSA-N
XLogP5.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.51
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one
CID 135004145
CID 101383861
CID 101383861
CID 135003460
CID 135003460
(1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 124527996
1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 2750794
(1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 99649047
4,4,6,6-tetramethyl-2,2-diphenyl-1-thiaspiro[2.3]hexan-5-one
CID 1207274
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid
CID 66610288
(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 825790
(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309185
(3E)-3-(diphenylhydrazinylidene)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 102191438
(NZ)-N-[(1R,4S)-3,3-dichloro-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]benzenesulfonamide
CID 134935939

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one?
The IUPAC name of (1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one (CID 101383864) is (1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one.
What is the SMILES notation for (1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one?
The canonical SMILES for (1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@]21SC1(c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one?
The InChIKey is XDXSWEJHGFYIPY-HARLFGEKSA-N. The full InChI is InChI=1S/C23H24OS/c1-20(2)18-14-15-21(20,3)19(24)23(18)22(25-23,16-10-6-4-7-11-16)17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3/t18-,21-,23-/m0/s1.
What are the key properties of (1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one?
(1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one has a molecular weight of 348.51 g/mol, XLogP of 5.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one is sourced from PubChem (CID 101383864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).