10a-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)oxy-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione

C24H26BrClO6 — CID 163117213

IUPAC10a-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)oxy-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione
SMILESC=C1CCC(Br)C(C)(C)C1OC12OC(C)(C)C(Cl)C=C1C(=O)c1c(O)cc(O)cc1C2=O
InChIInChI=1S/C24H26BrClO6/c1-11-6-7-16(25)22(2,3)21(11)31-24-14(10-17(26)23(4,5)32-24)19(29)18-13(20(24)30)8-12(27)9-15(18)28/h8-10,16-17,21,27-28H,1,6-7H2,2-5H3
InChIKeyAFSNOWARPBBBDX-UHFFFAOYSA-N
MW525.82 g/mol
LogP5.04
Rot. Bonds2

About 10a-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)oxy-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione

10a-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)oxy-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione (PubChem CID 163117213) has the molecular formula C24H26BrClO6 and a molecular weight of 525.82 g/mol. Its IUPAC name is 10a-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)oxy-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione.

Molecular Properties

Compound Name10a-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)oxy-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione
PubChem CID163117213
Molecular FormulaC24H26BrClO6
Molecular Weight525.82 g/mol
Exact Mass524.06
IUPAC Name10a-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)oxy-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione
SMILESC=C1CCC(Br)C(C)(C)C1OC12OC(C)(C)C(Cl)C=C1C(=O)c1c(O)cc(O)cc1C2=O
InChIInChI=1S/C24H26BrClO6/c1-11-6-7-16(25)22(2,3)21(11)31-24-14(10-17(26)23(4,5)32-24)19(29)18-13(20(24)30)8-12(27)9-15(18)28/h8-10,16-17,21,27-28H,1,6-7H2,2-5H3
InChIKeyAFSNOWARPBBBDX-UHFFFAOYSA-N
XLogP5.04
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.82
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 10a-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)oxy-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione?
The IUPAC name of 10a-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)oxy-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione (CID 163117213) is 10a-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)oxy-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione.
What is the SMILES notation for 10a-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)oxy-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione?
The canonical SMILES for 10a-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)oxy-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione is C=C1CCC(Br)C(C)(C)C1OC12OC(C)(C)C(Cl)C=C1C(=O)c1c(O)cc(O)cc1C2=O.
What is the InChIKey of 10a-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)oxy-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione?
The InChIKey is AFSNOWARPBBBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClO6/c1-11-6-7-16(25)22(2,3)21(11)31-24-14(10-17(26)23(4,5)32-24)19(29)18-13(20(24)30)8-12(27)9-15(18)28/h8-10,16-17,21,27-28H,1,6-7H2,2-5H3.
What are the key properties of 10a-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)oxy-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione?
10a-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)oxy-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione has a molecular weight of 525.82 g/mol, XLogP of 5.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-(3-bromo-2,2-dimethyl-6-methylidenecyclohexyl)oxy-3-chloro-6,8-dihydroxy-2,2-dimethyl-3H-benzo[g]chromene-5,10-dione is sourced from PubChem (CID 163117213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).