(4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-4a,6-dimethyl-3,4-dihydro-2H-xanthen-1-one

C20H25BrO7 — CID 11568756

IUPAC(4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-4a,6-dimethyl-3,4-dihydro-2H-xanthen-1-one
SMILESCOCCOCO[C@H]1CCC(=O)C2=C(O)c3c(cc(C)c(Br)c3OC)O[C@]21C
InChIInChI=1S/C20H25BrO7/c1-11-9-13-15(19(25-4)17(11)21)18(23)16-12(22)5-6-14(20(16,2)28-13)27-10-26-8-7-24-3/h9,14,23H,5-8,10H2,1-4H3/t14-,20-/m0/s1
InChIKeyWSRIKMMVTJCNBF-XOBRGWDASA-N
MW457.32 g/mol
LogP3.55
Rot. Bonds7

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

(4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-4a,6-dimethyl-3,4-dihydro-2H-xanthen-1-one (PubChem CID 11568756) has the molecular formula C20H25BrO7 and a molecular weight of 457.32 g/mol. Its IUPAC name is (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-4a,6-dimethyl-3,4-dihydro-2H-xanthen-1-one.

Molecular Properties

Compound Name(4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-4a,6-dimethyl-3,4-dihydro-2H-xanthen-1-one
PubChem CID11568756
Molecular FormulaC20H25BrO7
Molecular Weight457.32 g/mol
Exact Mass456.08
IUPAC Name(4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-4a,6-dimethyl-3,4-dihydro-2H-xanthen-1-one
SMILESCOCCOCO[C@H]1CCC(=O)C2=C(O)c3c(cc(C)c(Br)c3OC)O[C@]21C
InChIInChI=1S/C20H25BrO7/c1-11-9-13-15(19(25-4)17(11)21)18(23)16-12(22)5-6-14(20(16,2)28-13)27-10-26-8-7-24-3/h9,14,23H,5-8,10H2,1-4H3/t14-,20-/m0/s1
InChIKeyWSRIKMMVTJCNBF-XOBRGWDASA-N
XLogP3.55
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 53.55
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,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-4a,6-dimethyl-3,4-dihydro-2H-xanthen-1-one?
The IUPAC name of (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-4a,6-dimethyl-3,4-dihydro-2H-xanthen-1-one (CID 11568756) is (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-4a,6-dimethyl-3,4-dihydro-2H-xanthen-1-one.
What is the SMILES notation for (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-4a,6-dimethyl-3,4-dihydro-2H-xanthen-1-one?
The canonical SMILES for (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-4a,6-dimethyl-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.
What is the InChIKey of (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-4a,6-dimethyl-3,4-dihydro-2H-xanthen-1-one?
The InChIKey is WSRIKMMVTJCNBF-XOBRGWDASA-N. The full InChI is InChI=1S/C20H25BrO7/c1-11-9-13-15(19(25-4)17(11)21)18(23)16-12(22)5-6-14(20(16,2)28-13)27-10-26-8-7-24-3/h9,14,23H,5-8,10H2,1-4H3/t14-,20-/m0/s1.
What are the key properties of (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-4a,6-dimethyl-3,4-dihydro-2H-xanthen-1-one?
(4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-4a,6-dimethyl-3,4-dihydro-2H-xanthen-1-one has a molecular weight of 457.32 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR)-7-bromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-4a,6-dimethyl-3,4-dihydro-2H-xanthen-1-one is sourced from PubChem (CID 11568756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).