(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

C23H25NO3S — CID 163900007

IUPAC(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
SMILESO=S1(=O)C=CC[C@]2(N1)C1CC[C@H]2Cc2ccc(OCc3ccccc3)cc2C1
InChIInChI=1S/C23H25NO3S/c25-28(26)12-4-11-23(24-28)20-8-9-21(23)14-19-15-22(10-7-18(19)13-20)27-16-17-5-2-1-3-6-17/h1-7,10,12,15,20-21,24H,8-9,11,13-14,16H2/t20-,21?,23+/m0/s1
InChIKeyQIZDWGQTUYRIEU-AXUWQRLWSA-N
MW395.52 g/mol
LogP3.97
Rot. Bonds3

About (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

(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 (PubChem CID 163900007) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163900007
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name(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
SMILESO=S1(=O)C=CC[C@]2(N1)C1CC[C@H]2Cc2ccc(OCc3ccccc3)cc2C1
InChIInChI=1S/C23H25NO3S/c25-28(26)12-4-11-23(24-28)20-8-9-21(23)14-19-15-22(10-7-18(19)13-20)27-16-17-5-2-1-3-6-17/h1-7,10,12,15,20-21,24H,8-9,11,13-14,16H2/t20-,21?,23+/m0/s1
InChIKeyQIZDWGQTUYRIEU-AXUWQRLWSA-N
XLogP3.97
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 10275024
(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
(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
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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=S1(=O)C=CC[C@]2(N1)C1CC[C@H]2Cc2ccc(OCc3ccccc3)cc2C1.
What is the InChIKey of (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?
The InChIKey is QIZDWGQTUYRIEU-AXUWQRLWSA-N. The full InChI is InChI=1S/C23H25NO3S/c25-28(26)12-4-11-23(24-28)20-8-9-21(23)14-19-15-22(10-7-18(19)13-20)27-16-17-5-2-1-3-6-17/h1-7,10,12,15,20-21,24H,8-9,11,13-14,16H2/t20-,21?,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 395.52 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163900007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).