3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione

C26H32BrClO5 — CID 163038565

IUPAC3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
SMILESCC(C)=CCCC(C)=CCC12OC(C)(C)C(Br)CC1(Cl)C(=O)c1c(cc(O)c(C)c1O)C2=O
InChIInChI=1S/C26H32BrClO5/c1-14(2)8-7-9-15(3)10-11-26-22(31)17-12-18(29)16(4)21(30)20(17)23(32)25(26,28)13-19(27)24(5,6)33-26/h8,10,12,19,29-30H,7,9,11,13H2,1-6H3
InChIKeyVQGNJNAIEBZJEK-UHFFFAOYSA-N
MW539.89 g/mol
LogP6.55
Rot. Bonds5

About 3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione

3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione (PubChem CID 163038565) has the molecular formula C26H32BrClO5 and a molecular weight of 539.89 g/mol. Its IUPAC name is 3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione.

Molecular Properties

Compound Name3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
PubChem CID163038565
Molecular FormulaC26H32BrClO5
Molecular Weight539.89 g/mol
Exact Mass538.11
IUPAC Name3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
SMILESCC(C)=CCCC(C)=CCC12OC(C)(C)C(Br)CC1(Cl)C(=O)c1c(cc(O)c(C)c1O)C2=O
InChIInChI=1S/C26H32BrClO5/c1-14(2)8-7-9-15(3)10-11-26-22(31)17-12-18(29)16(4)21(30)20(17)23(32)25(26,28)13-19(27)24(5,6)33-26/h8,10,12,19,29-30H,7,9,11,13H2,1-6H3
InChIKeyVQGNJNAIEBZJEK-UHFFFAOYSA-N
XLogP6.55
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.89
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1aR,7aS)-1a-(3,7-dimethylocta-2,6-dienyl)-4,6-dihydroxy-5-methyl-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
CID 163027757
(4aR)-3,4a-dichloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
CID 10254606
8-[(3R,4aR,10aS)-3,4a-dichloro-6,8-dihydroxy-2,2-dimethyl-5,10-dioxo-3,4-dihydrobenzo[g]chromen-10a-yl]-2,6-dimethylocta-2,6-dienal
CID 139586143
(3R)-3-chloro-10a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione
CID 73335000
1a-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-methoxy-4-(methoxymethoxy)-7a-(3-methylbut-2-enyl)naphtho[2,3-b]oxirene-2,7-dione
CID 11027046
2-hydroxy-1a-methyl-7a-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]oxireno[2,3-b]quinolin-7-one
CID 90657799
(2S,4S)-2-chloro-4-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,6,8-trihydroxy-2-(3-methylbut-2-enyl)naphthalene-1,3-dione
CID 129011513
2,3-dimethyl-5-[(2Z,6Z,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]benzene-1,4-diol
CID 155295733
6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 177412963
(1R,12S)-2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-11-methyltetracyclo[10.2.1.02,11.04,9]pentadeca-4,6,8,13-tetraene-3,10-dione
CID 171422854
(1S,8R)-4,5-dimethoxy-2-methyl-7-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11798003
(2R,13S,15S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 18293420

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione?
The IUPAC name of 3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione (CID 163038565) is 3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione.
What is the SMILES notation for 3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione?
The canonical SMILES for 3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione is CC(C)=CCCC(C)=CCC12OC(C)(C)C(Br)CC1(Cl)C(=O)c1c(cc(O)c(C)c1O)C2=O.
What is the InChIKey of 3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione?
The InChIKey is VQGNJNAIEBZJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrClO5/c1-14(2)8-7-9-15(3)10-11-26-22(31)17-12-18(29)16(4)21(30)20(17)23(32)25(26,28)13-19(27)24(5,6)33-26/h8,10,12,19,29-30H,7,9,11,13H2,1-6H3.
What are the key properties of 3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione?
3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione has a molecular weight of 539.89 g/mol, XLogP of 6.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4a-chloro-10a-(3,7-dimethylocta-2,6-dienyl)-6,8-dihydroxy-2,2,7-trimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione is sourced from PubChem (CID 163038565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).