(4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-4a-[tris(methylsulfanyl)methyl]-3,4-dihydro-2H-xanthen-1-one

C23H31BrO7S3 — CID 25128501

IUPAC(4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-4a-[tris(methylsulfanyl)methyl]-3,4-dihydro-2H-xanthen-1-one
SMILESCOCCOCO[C@H]1CCC(=O)C2=C(O)c3c(cc(C)c(Br)c3OC)O[C@]21C(SC)(SC)SC
InChIInChI=1S/C23H31BrO7S3/c1-13-11-15-17(21(28-3)19(13)24)20(26)18-14(25)7-8-16(30-12-29-10-9-27-2)22(18,31-15)23(32-4,33-5)34-6/h11,16,26H,7-10,12H2,1-6H3/t16-,22-/m0/s1
InChIKeyJQHWYGNZVZBXFT-AOMKIAJQSA-N
MW595.60 g/mol
LogP5.28
Rot. Bonds11

About (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-4a-[tris(methylsulfanyl)methyl]-3,4-dihydro-2H-xanthen-1-one

(4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-4a-[tris(methylsulfanyl)methyl]-3,4-dihydro-2H-xanthen-1-one (PubChem CID 25128501) has the molecular formula C23H31BrO7S3 and a molecular weight of 595.60 g/mol. Its IUPAC name is (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-4a-[tris(methylsulfanyl)methyl]-3,4-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name(4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-4a-[tris(methylsulfanyl)methyl]-3,4-dihydro-2H-xanthen-1-one
PubChem CID25128501
Molecular FormulaC23H31BrO7S3
Molecular Weight595.60 g/mol
Exact Mass594.04
IUPAC Name(4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-4a-[tris(methylsulfanyl)methyl]-3,4-dihydro-2H-xanthen-1-one
SMILESCOCCOCO[C@H]1CCC(=O)C2=C(O)c3c(cc(C)c(Br)c3OC)O[C@]21C(SC)(SC)SC
InChIInChI=1S/C23H31BrO7S3/c1-13-11-15-17(21(28-3)19(13)24)20(26)18-14(25)7-8-16(30-12-29-10-9-27-2)22(18,31-15)23(32-4,33-5)34-6/h11,16,26H,7-10,12H2,1-6H3/t16-,22-/m0/s1
InChIKeyJQHWYGNZVZBXFT-AOMKIAJQSA-N
XLogP5.28
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-4a-[tris(methylsulfanyl)methyl]-3,4-dihydro-2H-xanthen-1-one?
The IUPAC name of (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-4a-[tris(methylsulfanyl)methyl]-3,4-dihydro-2H-xanthen-1-one (CID 25128501) is (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-4a-[tris(methylsulfanyl)methyl]-3,4-dihydro-2H-xanthen-1-one.
What is the SMILES notation for (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-4a-[tris(methylsulfanyl)methyl]-3,4-dihydro-2H-xanthen-1-one?
The canonical SMILES for (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-4a-[tris(methylsulfanyl)methyl]-3,4-dihydro-2H-xanthen-1-one is COCCOCO[C@H]1CCC(=O)C2=C(O)c3c(cc(C)c(Br)c3OC)O[C@]21C(SC)(SC)SC.
What is the InChIKey of (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-4a-[tris(methylsulfanyl)methyl]-3,4-dihydro-2H-xanthen-1-one?
The InChIKey is JQHWYGNZVZBXFT-AOMKIAJQSA-N. The full InChI is InChI=1S/C23H31BrO7S3/c1-13-11-15-17(21(28-3)19(13)24)20(26)18-14(25)7-8-16(30-12-29-10-9-27-2)22(18,31-15)23(32-4,33-5)34-6/h11,16,26H,7-10,12H2,1-6H3/t16-,22-/m0/s1.
What are the key properties of (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-4a-[tris(methylsulfanyl)methyl]-3,4-dihydro-2H-xanthen-1-one?
(4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-4a-[tris(methylsulfanyl)methyl]-3,4-dihydro-2H-xanthen-1-one has a molecular weight of 595.60 g/mol, XLogP of 5.28, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-4a-[tris(methylsulfanyl)methyl]-3,4-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 25128501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).