methyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate

C20H31BrO7 — CID 91588133

IUPACmethyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate
SMILESCOC(=O)C[C@]1(O)C[C@H](OC)C[C@H]([C@H](O)C=C(C)C=C[C@@H](CC=CBr)OC)O1
InChIInChI=1S/C20H31BrO7/c1-14(7-8-15(25-2)6-5-9-21)10-17(22)18-11-16(26-3)12-20(24,28-18)13-19(23)27-4/h5,7-10,15-18,22,24H,6,11-13H2,1-4H3/t15-,16-,17-,18-,20+/m1/s1
InChIKeyLZVIIFZELQIKJA-VBEQINLCSA-N
MW463.37 g/mol
LogP2.61
Rot. Bonds10

About methyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate

methyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate (PubChem CID 91588133) has the molecular formula C20H31BrO7 and a molecular weight of 463.37 g/mol. Its IUPAC name is methyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate
PubChem CID91588133
Molecular FormulaC20H31BrO7
Molecular Weight463.37 g/mol
Exact Mass462.13
IUPAC Namemethyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate
SMILESCOC(=O)C[C@]1(O)C[C@H](OC)C[C@H]([C@H](O)C=C(C)C=C[C@@H](CC=CBr)OC)O1
InChIInChI=1S/C20H31BrO7/c1-14(7-8-15(25-2)6-5-9-21)10-17(22)18-11-16(26-3)12-20(24,28-18)13-19(23)27-4/h5,7-10,15-18,22,24H,6,11-13H2,1-4H3/t15-,16-,17-,18-,20+/m1/s1
InChIKeyLZVIIFZELQIKJA-VBEQINLCSA-N
XLogP2.61
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate (CID 91588133) is methyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate is COC(=O)C[C@]1(O)C[C@H](OC)C[C@H]([C@H](O)C=C(C)C=C[C@@H](CC=CBr)OC)O1.
What is the InChIKey of methyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate?
The InChIKey is LZVIIFZELQIKJA-VBEQINLCSA-N. The full InChI is InChI=1S/C20H31BrO7/c1-14(7-8-15(25-2)6-5-9-21)10-17(22)18-11-16(26-3)12-20(24,28-18)13-19(23)27-4/h5,7-10,15-18,22,24H,6,11-13H2,1-4H3/t15-,16-,17-,18-,20+/m1/s1.
What are the key properties of methyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate?
methyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate has a molecular weight of 463.37 g/mol, XLogP of 2.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,4R,6R)-6-[(1R,6R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate is sourced from PubChem (CID 91588133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).