(2S)-2-[2-[(E)-7-bromo-3,7-dimethyloct-2-enyl]-3-methoxy-4-methylphenyl]-6-(3-bromo-3-methylbutyl)-5-methoxy-7-methyl-2,3-dihydrochromen-4-one

C34H46Br2O4 — CID 58114347

IUPAC(2S)-2-[2-[(E)-7-bromo-3,7-dimethyloct-2-enyl]-3-methoxy-4-methylphenyl]-6-(3-bromo-3-methylbutyl)-5-methoxy-7-methyl-2,3-dihydrochromen-4-one
SMILESCOc1c(C)ccc([C@@H]2CC(=O)c3c(cc(C)c(CCC(C)(C)Br)c3OC)O2)c1C/C=C(\C)CCCC(C)(C)Br
InChIInChI=1S/C34H46Br2O4/c1-21(11-10-17-33(4,5)35)12-14-26-25(15-13-22(2)31(26)38-8)28-20-27(37)30-29(40-28)19-23(3)24(32(30)39-9)16-18-34(6,7)36/h12-13,15,19,28H,10-11,14,16-18,20H2,1-9H3/b21-12+/t28-/m0/s1
InChIKeyUDQIBEOFLVSCLP-ODVIPSCOSA-N
MW678.55 g/mol
LogP9.97
Rot. Bonds12

About (2S)-2-[2-[(E)-7-bromo-3,7-dimethyloct-2-enyl]-3-methoxy-4-methylphenyl]-6-(3-bromo-3-methylbutyl)-5-methoxy-7-methyl-2,3-dihydrochromen-4-one

(2S)-2-[2-[(E)-7-bromo-3,7-dimethyloct-2-enyl]-3-methoxy-4-methylphenyl]-6-(3-bromo-3-methylbutyl)-5-methoxy-7-methyl-2,3-dihydrochromen-4-one (PubChem CID 58114347) has the molecular formula C34H46Br2O4 and a molecular weight of 678.55 g/mol. Its IUPAC name is (2S)-2-[2-[(E)-7-bromo-3,7-dimethyloct-2-enyl]-3-methoxy-4-methylphenyl]-6-(3-bromo-3-methylbutyl)-5-methoxy-7-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2S)-2-[2-[(E)-7-bromo-3,7-dimethyloct-2-enyl]-3-methoxy-4-methylphenyl]-6-(3-bromo-3-methylbutyl)-5-methoxy-7-methyl-2,3-dihydrochromen-4-one
PubChem CID58114347
Molecular FormulaC34H46Br2O4
Molecular Weight678.55 g/mol
Exact Mass676.18
IUPAC Name(2S)-2-[2-[(E)-7-bromo-3,7-dimethyloct-2-enyl]-3-methoxy-4-methylphenyl]-6-(3-bromo-3-methylbutyl)-5-methoxy-7-methyl-2,3-dihydrochromen-4-one
SMILESCOc1c(C)ccc([C@@H]2CC(=O)c3c(cc(C)c(CCC(C)(C)Br)c3OC)O2)c1C/C=C(\C)CCCC(C)(C)Br
InChIInChI=1S/C34H46Br2O4/c1-21(11-10-17-33(4,5)35)12-14-26-25(15-13-22(2)31(26)38-8)28-20-27(37)30-29(40-28)19-23(3)24(32(30)39-9)16-18-34(6,7)36/h12-13,15,19,28H,10-11,14,16-18,20H2,1-9H3/b21-12+/t28-/m0/s1
InChIKeyUDQIBEOFLVSCLP-ODVIPSCOSA-N
XLogP9.97
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.55
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(E)-7-bromo-3,7-dimethyloct-2-enyl]-3-methoxy-4-methylphenyl]-6-(3-bromo-3-methylbutyl)-5-methoxy-7-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2S)-2-[2-[(E)-7-bromo-3,7-dimethyloct-2-enyl]-3-methoxy-4-methylphenyl]-6-(3-bromo-3-methylbutyl)-5-methoxy-7-methyl-2,3-dihydrochromen-4-one (CID 58114347) is (2S)-2-[2-[(E)-7-bromo-3,7-dimethyloct-2-enyl]-3-methoxy-4-methylphenyl]-6-(3-bromo-3-methylbutyl)-5-methoxy-7-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2S)-2-[2-[(E)-7-bromo-3,7-dimethyloct-2-enyl]-3-methoxy-4-methylphenyl]-6-(3-bromo-3-methylbutyl)-5-methoxy-7-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2S)-2-[2-[(E)-7-bromo-3,7-dimethyloct-2-enyl]-3-methoxy-4-methylphenyl]-6-(3-bromo-3-methylbutyl)-5-methoxy-7-methyl-2,3-dihydrochromen-4-one is COc1c(C)ccc([C@@H]2CC(=O)c3c(cc(C)c(CCC(C)(C)Br)c3OC)O2)c1C/C=C(\C)CCCC(C)(C)Br.
What is the InChIKey of (2S)-2-[2-[(E)-7-bromo-3,7-dimethyloct-2-enyl]-3-methoxy-4-methylphenyl]-6-(3-bromo-3-methylbutyl)-5-methoxy-7-methyl-2,3-dihydrochromen-4-one?
The InChIKey is UDQIBEOFLVSCLP-ODVIPSCOSA-N. The full InChI is InChI=1S/C34H46Br2O4/c1-21(11-10-17-33(4,5)35)12-14-26-25(15-13-22(2)31(26)38-8)28-20-27(37)30-29(40-28)19-23(3)24(32(30)39-9)16-18-34(6,7)36/h12-13,15,19,28H,10-11,14,16-18,20H2,1-9H3/b21-12+/t28-/m0/s1.
What are the key properties of (2S)-2-[2-[(E)-7-bromo-3,7-dimethyloct-2-enyl]-3-methoxy-4-methylphenyl]-6-(3-bromo-3-methylbutyl)-5-methoxy-7-methyl-2,3-dihydrochromen-4-one?
(2S)-2-[2-[(E)-7-bromo-3,7-dimethyloct-2-enyl]-3-methoxy-4-methylphenyl]-6-(3-bromo-3-methylbutyl)-5-methoxy-7-methyl-2,3-dihydrochromen-4-one has a molecular weight of 678.55 g/mol, XLogP of 9.97, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(E)-7-bromo-3,7-dimethyloct-2-enyl]-3-methoxy-4-methylphenyl]-6-(3-bromo-3-methylbutyl)-5-methoxy-7-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 58114347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).