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

C17H25BrO5 — CID 11153473

IUPAC(4R,6R)-6-[(1S,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one
SMILESCO[C@H]1CC(=O)O[C@@H]([C@@H](O)/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)C1
InChIInChI=1S/C17H25BrO5/c1-12(6-7-13(21-2)5-4-8-18)9-15(19)16-10-14(22-3)11-17(20)23-16/h4,6-9,13-16,19H,5,10-11H2,1-3H3/b7-6+,8-4+,12-9+/t13-,14-,15+,16-/m1/s1
InChIKeyCJFSGVLAHYHGTP-BAJQEDIZSA-N
MW389.29 g/mol
LogP2.88
Rot. Bonds8

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

(4R,6R)-6-[(1S,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one (PubChem CID 11153473) has the molecular formula C17H25BrO5 and a molecular weight of 389.29 g/mol. Its IUPAC name is (4R,6R)-6-[(1S,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one.

Molecular Properties

Compound Name(4R,6R)-6-[(1S,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one
PubChem CID11153473
Molecular FormulaC17H25BrO5
Molecular Weight389.29 g/mol
Exact Mass388.09
IUPAC Name(4R,6R)-6-[(1S,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one
SMILESCO[C@H]1CC(=O)O[C@@H]([C@@H](O)/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)C1
InChIInChI=1S/C17H25BrO5/c1-12(6-7-13(21-2)5-4-8-18)9-15(19)16-10-14(22-3)11-17(20)23-16/h4,6-9,13-16,19H,5,10-11H2,1-3H3/b7-6+,8-4+,12-9+/t13-,14-,15+,16-/m1/s1
InChIKeyCJFSGVLAHYHGTP-BAJQEDIZSA-N
XLogP2.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate
CID 44271762
methyl 2-[(2S,4R,6R)-6-[(1R,2E,4E,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate
CID 60111150
(4R,6R)-6-[(1R,2E,4E,6S)-1,6-dihydroxy-3-methyl-7-trimethylsilylhepta-2,4-dienyl]-4-hydroxyoxan-2-one
CID 89203680
methyl 2-[(2S,4R,6R)-6-[(1R)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-2-hydroxy-4-methoxyoxan-2-yl]acetate
CID 90932728
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
2-[(2S,5S,6R)-5-hydroxy-4-methylidene-6-[(E)-prop-1-enyl]oxan-2-yl]acetic acid
CID 169644767
(4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-1-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one
CID 11179615
(4R,6R)-6-[(1R,2E,4E,6R,8E)-9-bromo-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]-4-methoxyoxan-2-one
CID 24806292
(4R,6R)-6-[(1R,2E,4E,6R,8Z)-9-bromo-6-methoxy-3-methyl-1-tri(propan-2-yl)silyloxynona-2,4,8-trienyl]-4-methoxyoxan-2-one
CID 24806488
(1R,5S,7R,9Z,11R,14S)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
CID 72948509
(1S,5R,7S,9Z,11S,14R)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
CID 72948510
(1R,5S,7S,9Z,11R,14S)-14-hydroxy-7-methoxy-9-methyl-5-propyl-4,15-dioxabicyclo[9.3.1]pentadec-9-en-3-one
CID 73213140

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[(1S,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one?
The IUPAC name of (4R,6R)-6-[(1S,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one (CID 11153473) is (4R,6R)-6-[(1S,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one.
What is the SMILES notation for (4R,6R)-6-[(1S,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one?
The canonical SMILES for (4R,6R)-6-[(1S,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one is CO[C@H]1CC(=O)O[C@@H]([C@@H](O)/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)C1.
What is the InChIKey of (4R,6R)-6-[(1S,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one?
The InChIKey is CJFSGVLAHYHGTP-BAJQEDIZSA-N. The full InChI is InChI=1S/C17H25BrO5/c1-12(6-7-13(21-2)5-4-8-18)9-15(19)16-10-14(22-3)11-17(20)23-16/h4,6-9,13-16,19H,5,10-11H2,1-3H3/b7-6+,8-4+,12-9+/t13-,14-,15+,16-/m1/s1.
What are the key properties of (4R,6R)-6-[(1S,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one?
(4R,6R)-6-[(1S,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one has a molecular weight of 389.29 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[(1S,2E,4E,6R,8E)-9-bromo-1-hydroxy-6-methoxy-3-methylnona-2,4,8-trienyl]-4-methoxyoxan-2-one is sourced from PubChem (CID 11153473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).