(4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one

C21H24ClNO4S2 — CID 91140332

IUPAC(4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one
SMILESC[C@@H]1C[C@H]2O[C@@H]2C=CC=CC2(Cc3c(Cl)c(O)cc(O)c3C(=O)N1)SCCCS2
InChIInChI=1S/C21H24ClNO4S2/c1-12-9-17-16(27-17)5-2-3-6-21(28-7-4-8-29-21)11-13-18(20(26)23-12)14(24)10-15(25)19(13)22/h2-3,5-6,10,12,16-17,24-25H,4,7-9,11H2,1H3,(H,23,26)/t12-,16-,17-/m1/s1
InChIKeyGFXYGPUESTZYMU-CSMYWGQOSA-N
MW454.01 g/mol
LogP4.26
Rot. Bonds

About (4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one

(4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one (PubChem CID 91140332) has the molecular formula C21H24ClNO4S2 and a molecular weight of 454.01 g/mol. Its IUPAC name is (4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one.

Molecular Properties

Compound Name(4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one
PubChem CID91140332
Molecular FormulaC21H24ClNO4S2
Molecular Weight454.01 g/mol
Exact Mass453.08
IUPAC Name(4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one
SMILESC[C@@H]1C[C@H]2O[C@@H]2C=CC=CC2(Cc3c(Cl)c(O)cc(O)c3C(=O)N1)SCCCS2
InChIInChI=1S/C21H24ClNO4S2/c1-12-9-17-16(27-17)5-2-3-6-21(28-7-4-8-29-21)11-13-18(20(26)23-12)14(24)10-15(25)19(13)22/h2-3,5-6,10,12,16-17,24-25H,4,7-9,11H2,1H3,(H,23,26)/t12-,16-,17-/m1/s1
InChIKeyGFXYGPUESTZYMU-CSMYWGQOSA-N
XLogP4.26
TPSA82.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.01
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one?
The IUPAC name of (4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one (CID 91140332) is (4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one.
What is the SMILES notation for (4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one?
The canonical SMILES for (4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one is C[C@@H]1C[C@H]2O[C@@H]2C=CC=CC2(Cc3c(Cl)c(O)cc(O)c3C(=O)N1)SCCCS2.
What is the InChIKey of (4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one?
The InChIKey is GFXYGPUESTZYMU-CSMYWGQOSA-N. The full InChI is InChI=1S/C21H24ClNO4S2/c1-12-9-17-16(27-17)5-2-3-6-21(28-7-4-8-29-21)11-13-18(20(26)23-12)14(24)10-15(25)19(13)22/h2-3,5-6,10,12,16-17,24-25H,4,7-9,11H2,1H3,(H,23,26)/t12-,16-,17-/m1/s1.
What are the key properties of (4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one?
(4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one has a molecular weight of 454.01 g/mol, XLogP of 4.26, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'R,8'R)-16'-chloro-17',19'-dihydroxy-4'-methylspiro[1,3-dithiane-2,13'-7-oxa-3-azatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene]-2'-one is sourced from PubChem (CID 91140332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).