(4S,9R)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-2,3,4,9-tetrahydroxanthen-1-one

C19H23BrO7 — CID 11604669

IUPAC(4S,9R)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-2,3,4,9-tetrahydroxanthen-1-one
SMILESCOCCOCO[C@H]1CCC(=O)C2=C1Oc1cc(C)c(Br)c(OC)c1[C@H]2O
InChIInChI=1S/C19H23BrO7/c1-10-8-13-15(19(24-3)16(10)20)17(22)14-11(21)4-5-12(18(14)27-13)26-9-25-7-6-23-2/h8,12,17,22H,4-7,9H2,1-3H3/t12-,17-/m0/s1
InChIKeyTWTQXZSNHYOVHA-SJCJKPOMSA-N
MW443.29 g/mol
LogP2.81
Rot. Bonds7

About (4S,9R)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-2,3,4,9-tetrahydroxanthen-1-one

(4S,9R)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-2,3,4,9-tetrahydroxanthen-1-one (PubChem CID 11604669) has the molecular formula C19H23BrO7 and a molecular weight of 443.29 g/mol. Its IUPAC name is (4S,9R)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-2,3,4,9-tetrahydroxanthen-1-one.

Molecular Properties

Compound Name(4S,9R)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-2,3,4,9-tetrahydroxanthen-1-one
PubChem CID11604669
Molecular FormulaC19H23BrO7
Molecular Weight443.29 g/mol
Exact Mass442.06
IUPAC Name(4S,9R)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-2,3,4,9-tetrahydroxanthen-1-one
SMILESCOCCOCO[C@H]1CCC(=O)C2=C1Oc1cc(C)c(Br)c(OC)c1[C@H]2O
InChIInChI=1S/C19H23BrO7/c1-10-8-13-15(19(24-3)16(10)20)17(22)14-11(21)4-5-12(18(14)27-13)26-9-25-7-6-23-2/h8,12,17,22H,4-7,9H2,1-3H3/t12-,17-/m0/s1
InChIKeyTWTQXZSNHYOVHA-SJCJKPOMSA-N
XLogP2.81
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,9R)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-2,3,4,9-tetrahydroxanthen-1-one?
The IUPAC name of (4S,9R)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-2,3,4,9-tetrahydroxanthen-1-one (CID 11604669) is (4S,9R)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-2,3,4,9-tetrahydroxanthen-1-one.
What is the SMILES notation for (4S,9R)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-2,3,4,9-tetrahydroxanthen-1-one?
The canonical SMILES for (4S,9R)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-2,3,4,9-tetrahydroxanthen-1-one is COCCOCO[C@H]1CCC(=O)C2=C1Oc1cc(C)c(Br)c(OC)c1[C@H]2O.
What is the InChIKey of (4S,9R)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-2,3,4,9-tetrahydroxanthen-1-one?
The InChIKey is TWTQXZSNHYOVHA-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H23BrO7/c1-10-8-13-15(19(24-3)16(10)20)17(22)14-11(21)4-5-12(18(14)27-13)26-9-25-7-6-23-2/h8,12,17,22H,4-7,9H2,1-3H3/t12-,17-/m0/s1.
What are the key properties of (4S,9R)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-2,3,4,9-tetrahydroxanthen-1-one?
(4S,9R)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-2,3,4,9-tetrahydroxanthen-1-one has a molecular weight of 443.29 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9R)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-2,3,4,9-tetrahydroxanthen-1-one is sourced from PubChem (CID 11604669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).