(2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol

C15H23BrO — CID 11688022

IUPAC(2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol
SMILESCC1=CC[C@@]2(C)C(=C(C)[C@@H](O)[C@H](Br)[C@@H]2C)CC1
InChIInChI=1S/C15H23BrO/c1-9-5-6-12-10(2)14(17)13(16)11(3)15(12,4)8-7-9/h7,11,13-14,17H,5-6,8H2,1-4H3/t11-,13+,14+,15+/m0/s1
InChIKeyIQWBLQKYJOBMDF-ZGKBOVNRSA-N
MW299.25 g/mol
LogP4.21
Rot. Bonds

About (2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol

(2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol (PubChem CID 11688022) has the molecular formula C15H23BrO and a molecular weight of 299.25 g/mol. Its IUPAC name is (2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol.

Molecular Properties

Compound Name(2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol
PubChem CID11688022
Molecular FormulaC15H23BrO
Molecular Weight299.25 g/mol
Exact Mass298.09
IUPAC Name(2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol
SMILESCC1=CC[C@@]2(C)C(=C(C)[C@@H](O)[C@H](Br)[C@@H]2C)CC1
InChIInChI=1S/C15H23BrO/c1-9-5-6-12-10(2)14(17)13(16)11(3)15(12,4)8-7-9/h7,11,13-14,17H,5-6,8H2,1-4H3/t11-,13+,14+,15+/m0/s1
InChIKeyIQWBLQKYJOBMDF-ZGKBOVNRSA-N
XLogP4.21
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 54.21
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'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol?
The IUPAC name of (2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol (CID 11688022) is (2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol.
What is the SMILES notation for (2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol?
The canonical SMILES for (2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol is CC1=CC[C@@]2(C)C(=C(C)[C@@H](O)[C@H](Br)[C@@H]2C)CC1.
What is the InChIKey of (2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol?
The InChIKey is IQWBLQKYJOBMDF-ZGKBOVNRSA-N. The full InChI is InChI=1S/C15H23BrO/c1-9-5-6-12-10(2)14(17)13(16)11(3)15(12,4)8-7-9/h7,11,13-14,17H,5-6,8H2,1-4H3/t11-,13+,14+,15+/m0/s1.
What are the key properties of (2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol?
(2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol has a molecular weight of 299.25 g/mol, XLogP of 4.21, 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)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol is sourced from PubChem (CID 11688022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).