(4S,9R,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one

C19H24Br2O7 — CID 134939415

IUPAC(4S,9R,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one
SMILESCOCCOCO[C@H]1CCC(=O)[C@@]2(Br)C1Oc1cc(C)c(Br)c(OC)c1[C@H]2O
InChIInChI=1S/C19H24Br2O7/c1-10-8-12-14(16(25-3)15(10)20)17(23)19(21)13(22)5-4-11(18(19)28-12)27-9-26-7-6-24-2/h8,11,17-18,23H,4-7,9H2,1-3H3/t11-,17+,18?,19-/m0/s1
InChIKeyULFYVYLJMDPHGD-XIPIZGTQSA-N
MW524.20 g/mol
LogP3.06
Rot. Bonds7

About (4S,9R,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one

(4S,9R,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one (PubChem CID 134939415) has the molecular formula C19H24Br2O7 and a molecular weight of 524.20 g/mol. Its IUPAC name is (4S,9R,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one.

Molecular Properties

Compound Name(4S,9R,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one
PubChem CID134939415
Molecular FormulaC19H24Br2O7
Molecular Weight524.20 g/mol
Exact Mass521.99
IUPAC Name(4S,9R,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one
SMILESCOCCOCO[C@H]1CCC(=O)[C@@]2(Br)C1Oc1cc(C)c(Br)c(OC)c1[C@H]2O
InChIInChI=1S/C19H24Br2O7/c1-10-8-12-14(16(25-3)15(10)20)17(23)19(21)13(22)5-4-11(18(19)28-12)27-9-26-7-6-24-2/h8,11,17-18,23H,4-7,9H2,1-3H3/t11-,17+,18?,19-/m0/s1
InChIKeyULFYVYLJMDPHGD-XIPIZGTQSA-N
XLogP3.06
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one?
The IUPAC name of (4S,9R,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one (CID 134939415) is (4S,9R,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one.
What is the SMILES notation for (4S,9R,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one?
The canonical SMILES for (4S,9R,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one is COCCOCO[C@H]1CCC(=O)[C@@]2(Br)C1Oc1cc(C)c(Br)c(OC)c1[C@H]2O.
What is the InChIKey of (4S,9R,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one?
The InChIKey is ULFYVYLJMDPHGD-XIPIZGTQSA-N. The full InChI is InChI=1S/C19H24Br2O7/c1-10-8-12-14(16(25-3)15(10)20)17(23)19(21)13(22)5-4-11(18(19)28-12)27-9-26-7-6-24-2/h8,11,17-18,23H,4-7,9H2,1-3H3/t11-,17+,18?,19-/m0/s1.
What are the key properties of (4S,9R,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one?
(4S,9R,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one has a molecular weight of 524.20 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,9R,9aS)-7,9a-dibromo-9-hydroxy-8-methoxy-4-(2-methoxyethoxymethoxy)-6-methyl-3,4,4a,9-tetrahydro-2H-xanthen-1-one is sourced from PubChem (CID 134939415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).