[(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate

C22H27BrO3 — CID 10993476

IUPAC[(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate
SMILESC=C(C)[C@@H]1C[C@@H](O)C2=C[C@@H](OC(=O)c3ccc(Br)cc3)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C22H27BrO3/c1-13(2)16-10-20(24)19-11-18(9-14(3)22(19,4)12-16)26-21(25)15-5-7-17(23)8-6-15/h5-8,11,14,16,18,20,24H,1,9-10,12H2,2-4H3/t14-,16-,18+,20-,22+/m1/s1
InChIKeyPJTAWGCZJCPWFU-YTVDIXBESA-N
MW419.36 g/mol
LogP5.29
Rot. Bonds3

About [(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate

[(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate (PubChem CID 10993476) has the molecular formula C22H27BrO3 and a molecular weight of 419.36 g/mol. Its IUPAC name is [(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate
PubChem CID10993476
Molecular FormulaC22H27BrO3
Molecular Weight419.36 g/mol
Exact Mass418.11
IUPAC Name[(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate
SMILESC=C(C)[C@@H]1C[C@@H](O)C2=C[C@@H](OC(=O)c3ccc(Br)cc3)C[C@@H](C)[C@]2(C)C1
InChIInChI=1S/C22H27BrO3/c1-13(2)16-10-20(24)19-11-18(9-14(3)22(19,4)12-16)26-21(25)15-5-7-17(23)8-6-15/h5-8,11,14,16,18,20,24H,1,9-10,12H2,2-4H3/t14-,16-,18+,20-,22+/m1/s1
InChIKeyPJTAWGCZJCPWFU-YTVDIXBESA-N
XLogP5.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate?
The IUPAC name of [(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate (CID 10993476) is [(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate.
What is the SMILES notation for [(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate?
The canonical SMILES for [(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate is C=C(C)[C@@H]1C[C@@H](O)C2=C[C@@H](OC(=O)c3ccc(Br)cc3)C[C@@H](C)[C@]2(C)C1.
What is the InChIKey of [(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate?
The InChIKey is PJTAWGCZJCPWFU-YTVDIXBESA-N. The full InChI is InChI=1S/C22H27BrO3/c1-13(2)16-10-20(24)19-11-18(9-14(3)22(19,4)12-16)26-21(25)15-5-7-17(23)8-6-15/h5-8,11,14,16,18,20,24H,1,9-10,12H2,2-4H3/t14-,16-,18+,20-,22+/m1/s1.
What are the key properties of [(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate?
[(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate has a molecular weight of 419.36 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,4aS,6S,8R)-8-hydroxy-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl] 4-bromobenzoate is sourced from PubChem (CID 10993476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).