(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

C25H30Cl2O5 — CID 10254606

IUPAC(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
SMILESCC(C)=CCC/C(C)=C/CC12OC(C)(C)C(Cl)C[C@]1(Cl)C(=O)c1c(O)cc(O)cc1C2=O
InChIInChI=1S/C25H30Cl2O5/c1-14(2)7-6-8-15(3)9-10-25-21(30)17-11-16(28)12-18(29)20(17)22(31)24(25,27)13-19(26)23(4,5)32-25/h7,9,11-12,19,28-29H,6,8,10,13H2,1-5H3/b15-9+/t19?,24-,25?/m0/s1
InChIKeyBCPWMPCOEAOEDD-DUYANSGYSA-N
MW481.42 g/mol
LogP6.08
Rot. Bonds5

About (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

(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 (PubChem CID 10254606) has the molecular formula C25H30Cl2O5 and a molecular weight of 481.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10254606
Molecular FormulaC25H30Cl2O5
Molecular Weight481.42 g/mol
Exact Mass480.15
IUPAC Name(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
SMILESCC(C)=CCC/C(C)=C/CC12OC(C)(C)C(Cl)C[C@]1(Cl)C(=O)c1c(O)cc(O)cc1C2=O
InChIInChI=1S/C25H30Cl2O5/c1-14(2)7-6-8-15(3)9-10-25-21(30)17-11-16(28)12-18(29)20(17)22(31)24(25,27)13-19(26)23(4,5)32-25/h7,9,11-12,19,28-29H,6,8,10,13H2,1-5H3/b15-9+/t19?,24-,25?/m0/s1
InChIKeyBCPWMPCOEAOEDD-DUYANSGYSA-N
XLogP6.08
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 56.08
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 (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 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

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
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
(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
(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
(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
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)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 6440408
(9R)-9-chloro-4,6-dihydroxy-10-methyl-10-(4-methylpent-3-enyl)-13-propan-2-ylidenetetracyclo[7.5.1.01,11.02,7]pentadeca-2(7),3,5-triene-8,15-dione
CID 76853551
(2S)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 15233693
6-[(2Z)-3,7-dimethylocta-2,6-dienyl]-2,4,6-trimethylcyclohexa-2,4-dien-1-one
CID 177412963
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CCC/C(C)=C/CC12OC(C)(C)C(Cl)C[C@]1(Cl)C(=O)c1c(O)cc(O)cc1C2=O.
What is the InChIKey of (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?
The InChIKey is BCPWMPCOEAOEDD-DUYANSGYSA-N. The full InChI is InChI=1S/C25H30Cl2O5/c1-14(2)7-6-8-15(3)9-10-25-21(30)17-11-16(28)12-18(29)20(17)22(31)24(25,27)13-19(26)23(4,5)32-25/h7,9,11-12,19,28-29H,6,8,10,13H2,1-5H3/b15-9+/t19?,24-,25?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 481.42 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10254606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).