(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

C26H32N2O3S — CID 58742057

IUPAC(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
SMILESO=S1(=O)N[C@]2(CN1CC1CCC1)[C@@H]1CC[C@H]2Cc2cc(OCc3ccccc3)ccc2C1
InChIInChI=1S/C26H32N2O3S/c29-32(30)27-26(18-28(32)16-19-7-4-8-19)23-10-11-24(26)14-22-15-25(12-9-21(22)13-23)31-17-20-5-2-1-3-6-20/h1-3,5-6,9,12,15,19,23-24,27H,4,7-8,10-11,13-14,16-18H2/t23-,24+,26-/m1/s1
InChIKeyKODMQPNVAYQFCR-RMTZWNOUSA-N
MW452.62 g/mol
LogP4.08
Rot. Bonds5

About (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

(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 (PubChem CID 58742057) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58742057
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name(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
SMILESO=S1(=O)N[C@]2(CN1CC1CCC1)[C@@H]1CC[C@H]2Cc2cc(OCc3ccccc3)ccc2C1
InChIInChI=1S/C26H32N2O3S/c29-32(30)27-26(18-28(32)16-19-7-4-8-19)23-10-11-24(26)14-22-15-25(12-9-21(22)13-23)31-17-20-5-2-1-3-6-20/h1-3,5-6,9,12,15,19,23-24,27H,4,7-8,10-11,13-14,16-18H2/t23-,24+,26-/m1/s1
InChIKeyKODMQPNVAYQFCR-RMTZWNOUSA-N
XLogP4.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=S1(=O)N[C@]2(CN1CC1CCC1)[C@@H]1CC[C@H]2Cc2cc(OCc3ccccc3)ccc2C1.
What is the InChIKey of (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?
The InChIKey is KODMQPNVAYQFCR-RMTZWNOUSA-N. The full InChI is InChI=1S/C26H32N2O3S/c29-32(30)27-26(18-28(32)16-19-7-4-8-19)23-10-11-24(26)14-22-15-25(12-9-21(22)13-23)31-17-20-5-2-1-3-6-20/h1-3,5-6,9,12,15,19,23-24,27H,4,7-8,10-11,13-14,16-18H2/t23-,24+,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 452.62 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58742057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).