(2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol

C15H23Br2ClO — CID 12068481

IUPAC(2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol
SMILESCC1=C2CC[C@](C)(Cl)[C@@H](Br)C[C@]2(C)[C@@H](C)[C@@H](Br)[C@@H]1O
InChIInChI=1S/C15H23Br2ClO/c1-8-10-5-6-15(4,18)11(16)7-14(10,3)9(2)12(17)13(8)19/h9,11-13,19H,5-7H2,1-4H3/t9-,11-,12+,13+,14+,15-/m0/s1
InChIKeyYLAQAFYQJBFDON-MAMMZNRUSA-N
MW414.61 g/mol
LogP5.03
Rot. Bonds

About (2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol

(2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol (PubChem CID 12068481) has the molecular formula C15H23Br2ClO and a molecular weight of 414.61 g/mol. Its IUPAC name is (2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name(2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol
PubChem CID12068481
Molecular FormulaC15H23Br2ClO
Molecular Weight414.61 g/mol
Exact Mass411.98
IUPAC Name(2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol
SMILESCC1=C2CC[C@](C)(Cl)[C@@H](Br)C[C@]2(C)[C@@H](C)[C@@H](Br)[C@@H]1O
InChIInChI=1S/C15H23Br2ClO/c1-8-10-5-6-15(4,18)11(16)7-14(10,3)9(2)12(17)13(8)19/h9,11-13,19H,5-7H2,1-4H3/t9-,11-,12+,13+,14+,15-/m0/s1
InChIKeyYLAQAFYQJBFDON-MAMMZNRUSA-N
XLogP5.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.61
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol?
The IUPAC name of (2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol (CID 12068481) is (2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol.
What is the SMILES notation for (2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol?
The canonical SMILES for (2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol is CC1=C2CC[C@](C)(Cl)[C@@H](Br)C[C@]2(C)[C@@H](C)[C@@H](Br)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol?
The InChIKey is YLAQAFYQJBFDON-MAMMZNRUSA-N. The full InChI is InChI=1S/C15H23Br2ClO/c1-8-10-5-6-15(4,18)11(16)7-14(10,3)9(2)12(17)13(8)19/h9,11-13,19H,5-7H2,1-4H3/t9-,11-,12+,13+,14+,15-/m0/s1.
What are the key properties of (2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol?
(2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol has a molecular weight of 414.61 g/mol, XLogP of 5.03, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,4aR,6S,7S)-3,6-dibromo-7-chloro-1,4,4a,7-tetramethyl-3,4,5,6,8,9-hexahydro-2H-benzo[7]annulen-2-ol is sourced from PubChem (CID 12068481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).