(1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

C24H27F3N2O3S — CID 71016793

IUPAC(1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
SMILESCC(N1C[C@]2(NS1(=O)=O)[C@@H]1CC[C@H]2Cc2ccc(OCc3ccccc3)cc2C1)C(F)(F)F
InChIInChI=1S/C24H27F3N2O3S/c1-16(24(25,26)27)29-15-23(28-33(29,30)31)20-8-9-21(23)12-19-13-22(10-7-18(19)11-20)32-14-17-5-3-2-4-6-17/h2-7,10,13,16,20-21,28H,8-9,11-12,14-15H2,1H3/t16?,20-,21+,23+/m0/s1
InChIKeyOZHMOKOCKQHEGS-XVNRFORQSA-N
MW480.55 g/mol
LogP4.23
Rot. Bonds4

About (1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide

(1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (PubChem CID 71016793) has the molecular formula C24H27F3N2O3S and a molecular weight of 480.55 g/mol. Its IUPAC name is (1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.

Molecular Properties

Compound Name(1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
PubChem CID71016793
Molecular FormulaC24H27F3N2O3S
Molecular Weight480.55 g/mol
Exact Mass480.17
IUPAC Name(1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
SMILESCC(N1C[C@]2(NS1(=O)=O)[C@@H]1CC[C@H]2Cc2ccc(OCc3ccccc3)cc2C1)C(F)(F)F
InChIInChI=1S/C24H27F3N2O3S/c1-16(24(25,26)27)29-15-23(28-33(29,30)31)20-8-9-21(23)12-19-13-22(10-7-18(19)11-20)32-14-17-5-3-2-4-6-17/h2-7,10,13,16,20-21,28H,8-9,11-12,14-15H2,1H3/t16?,20-,21+,23+/m0/s1
InChIKeyOZHMOKOCKQHEGS-XVNRFORQSA-N
XLogP4.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide with MolForge

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Related Compounds

(1'S,4R,10'R)-2-(cyclobutylmethyl)-5'-phenylmethoxyspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 58742057
5'-phenylmethoxy-2-propylspiro[1,2,6-thiadiazinane-5,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 10275024
(3R,10'S)-5'-phenylmethoxyspiro[2,4-dihydrothiazine-3,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 163900007
(1'S,4R,10'R)-5'-(1-propan-2-ylimidazol-4-yl)-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide
CID 58631347
methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate
CID 57219346
3-methyl-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 62375582
methyl 3-[(1'R,4R,10'S)-1,1-dioxo-2-(2,2,2-trifluoroethyl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-yl]propanoate
CID 91069836
6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde
CID 52952267
(1'S,4R)-1,1-dioxo-2-propylspiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene]-5'-ol
CID 91223286
2-methyl-5-phenylmethoxy-2,3-dihydro-1H-indole
CID 166452154
1-(6-phenylmethoxy-15-azatetracyclo[8.6.0.01,13.04,9]hexadeca-4(9),5,7-trien-15-yl)ethanone
CID 67423006
ethane;6-phenylmethoxy-2,3-dihydroisoindol-1-one
CID 91072000

Frequently Asked Questions

What is the IUPAC name of (1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The IUPAC name of (1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide (CID 71016793) is (1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide.
What is the SMILES notation for (1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The canonical SMILES for (1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is CC(N1C[C@]2(NS1(=O)=O)[C@@H]1CC[C@H]2Cc2ccc(OCc3ccccc3)cc2C1)C(F)(F)F.
What is the InChIKey of (1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
The InChIKey is OZHMOKOCKQHEGS-XVNRFORQSA-N. The full InChI is InChI=1S/C24H27F3N2O3S/c1-16(24(25,26)27)29-15-23(28-33(29,30)31)20-8-9-21(23)12-19-13-22(10-7-18(19)11-20)32-14-17-5-3-2-4-6-17/h2-7,10,13,16,20-21,28H,8-9,11-12,14-15H2,1H3/t16?,20-,21+,23+/m0/s1.
What are the key properties of (1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide?
(1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide has a molecular weight of 480.55 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4R,10'S)-5'-phenylmethoxy-2-(1,1,1-trifluoropropan-2-yl)spiro[1,2,5-thiadiazolidine-4,13'-tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene] 1,1-dioxide is sourced from PubChem (CID 71016793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).