(1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid

C18H21BrO4S — CID 175659989

IUPAC(1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid
SMILESCC1(C)Oc2c(Br)cc(C(=O)O)cc2[C@H]2O[C@H]3CCSC[C@H]3C[C@@H]21
InChIInChI=1S/C18H21BrO4S/c1-18(2)12-6-10-8-24-4-3-14(10)22-15(12)11-5-9(17(20)21)7-13(19)16(11)23-18/h5,7,10,12,14-15H,3-4,6,8H2,1-2H3,(H,20,21)/t10-,12+,14+,15-/m1/s1
InChIKeyMTODRSVKLUQUQL-UEEZHKSASA-N
MW413.33 g/mol
LogP4.52
Rot. Bonds1

About (1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid

(1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid (PubChem CID 175659989) has the molecular formula C18H21BrO4S and a molecular weight of 413.33 g/mol. Its IUPAC name is (1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid
PubChem CID175659989
Molecular FormulaC18H21BrO4S
Molecular Weight413.33 g/mol
Exact Mass412.03
IUPAC Name(1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid
SMILESCC1(C)Oc2c(Br)cc(C(=O)O)cc2[C@H]2O[C@H]3CCSC[C@H]3C[C@@H]21
InChIInChI=1S/C18H21BrO4S/c1-18(2)12-6-10-8-24-4-3-14(10)22-15(12)11-5-9(17(20)21)7-13(19)16(11)23-18/h5,7,10,12,14-15H,3-4,6,8H2,1-2H3,(H,20,21)/t10-,12+,14+,15-/m1/s1
InChIKeyMTODRSVKLUQUQL-UEEZHKSASA-N
XLogP4.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid?
The IUPAC name of (1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid (CID 175659989) is (1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid.
What is the SMILES notation for (1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid?
The canonical SMILES for (1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid is CC1(C)Oc2c(Br)cc(C(=O)O)cc2[C@H]2O[C@H]3CCSC[C@H]3C[C@@H]21.
What is the InChIKey of (1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid?
The InChIKey is MTODRSVKLUQUQL-UEEZHKSASA-N. The full InChI is InChI=1S/C18H21BrO4S/c1-18(2)12-6-10-8-24-4-3-14(10)22-15(12)11-5-9(17(20)21)7-13(19)16(11)23-18/h5,7,10,12,14-15H,3-4,6,8H2,1-2H3,(H,20,21)/t10-,12+,14+,15-/m1/s1.
What are the key properties of (1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid?
(1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid has a molecular weight of 413.33 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10S,12S,17S)-6-bromo-9,9-dimethyl-8,18-dioxa-14-thiatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-triene-4-carboxylic acid is sourced from PubChem (CID 175659989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).