(2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide

C18H22O3S — CID 92954567

IUPAC(2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide
SMILESC[C@@H]1Cc2c3c(c4c(c2S(=O)(=O)O1)[C@]1(C[C@@H]1C)[C@H]4C)C[C@@H]3C
InChIInChI=1S/C18H22O3S/c1-8-5-12-14(8)13-6-10(3)21-22(19,20)17(13)16-15(12)11(4)18(16)7-9(18)2/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11-,18-/m0/s1
InChIKeyFODHIQQNHOPUKH-VGFLARMOSA-N
MW318.44 g/mol
LogP3.39
Rot. Bonds

About (2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide

(2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide (PubChem CID 92954567) has the molecular formula C18H22O3S and a molecular weight of 318.44 g/mol. Its IUPAC name is (2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide.

Molecular Properties

Compound Name(2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide
PubChem CID92954567
Molecular FormulaC18H22O3S
Molecular Weight318.44 g/mol
Exact Mass318.13
IUPAC Name(2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide
SMILESC[C@@H]1Cc2c3c(c4c(c2S(=O)(=O)O1)[C@]1(C[C@@H]1C)[C@H]4C)C[C@@H]3C
InChIInChI=1S/C18H22O3S/c1-8-5-12-14(8)13-6-10(3)21-22(19,20)17(13)16-15(12)11(4)18(16)7-9(18)2/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11-,18-/m0/s1
InChIKeyFODHIQQNHOPUKH-VGFLARMOSA-N
XLogP3.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide?
The IUPAC name of (2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide (CID 92954567) is (2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide.
What is the SMILES notation for (2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide?
The canonical SMILES for (2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide is C[C@@H]1Cc2c3c(c4c(c2S(=O)(=O)O1)[C@]1(C[C@@H]1C)[C@H]4C)C[C@@H]3C.
What is the InChIKey of (2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide?
The InChIKey is FODHIQQNHOPUKH-VGFLARMOSA-N. The full InChI is InChI=1S/C18H22O3S/c1-8-5-12-14(8)13-6-10(3)21-22(19,20)17(13)16-15(12)11(4)18(16)7-9(18)2/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11-,18-/m0/s1.
What are the key properties of (2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide?
(2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide has a molecular weight of 318.44 g/mol, XLogP of 3.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'S,3S,7R,8S,13R)-2',3,7,13-tetramethylspiro[12-oxa-11λ6-thiatetracyclo[8.4.0.02,5.06,9]tetradeca-1(10),2(5),6(9)-triene-8,1'-cyclopropane] 11,11-dioxide is sourced from PubChem (CID 92954567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).