(2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol

C17H22BrNO — CID 58985805

IUPAC(2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
SMILESO[C@H]1C[C@@H]2CCCC[C@H]2[C@H](/C=C/c2ccc(Br)cn2)C1
InChIInChI=1S/C17H22BrNO/c18-14-6-8-15(19-11-14)7-5-13-10-16(20)9-12-3-1-2-4-17(12)13/h5-8,11-13,16-17,20H,1-4,9-10H2/b7-5+/t12-,13+,16-,17+/m0/s1
InChIKeyDPIKVLCKYSQSNT-DOKGBXRMSA-N
MW336.27 g/mol
LogP4.43
Rot. Bonds2

About (2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol

(2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol (PubChem CID 58985805) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is (2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
PubChem CID58985805
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name(2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
SMILESO[C@H]1C[C@@H]2CCCC[C@H]2[C@H](/C=C/c2ccc(Br)cn2)C1
InChIInChI=1S/C17H22BrNO/c18-14-6-8-15(19-11-14)7-5-13-10-16(20)9-12-3-1-2-4-17(12)13/h5-8,11-13,16-17,20H,1-4,9-10H2/b7-5+/t12-,13+,16-,17+/m0/s1
InChIKeyDPIKVLCKYSQSNT-DOKGBXRMSA-N
XLogP4.43
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol with MolForge

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Related Compounds

(2S,4S,4aR,8aS)-4-[2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
CID 91425922
(3S,3aS,4S,4aR,8aS,9aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-2-one
CID 66908528
tert-butyl 2-[(1S,4S,4aS,8aR)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-2-oxo-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]acetate
CID 140521307
5-(3-fluorophenyl)-2-[(E)-2-(3-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)ethenyl]pyridine
CID 143653955
(3Z)-3-[(5-bromo-2-pyridinyl)methylidene]cyclohexan-1-amine
CID 104813685
acetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
CID 143571390
5-bromo-2-(3-bromoprop-1-enyl)pyridine
CID 169476449
[(Z)-2-(5-bromo-2-pyridinyl)ethenyl]-trimethylsilane
CID 131859880
9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3,3a,4,4a,5,6,7,8,8a,9-decahydro-2H-naphtho[2,3-d][1,2]thiazol-9a-ol
CID 143653805
trans-(1S,2S)-2-[(5-bromo-2-pyridinyl)amino]cyclohexan-1-ol
CID 119031585
2-(3-hydroxycyclohexyl)cyclohexan-1-ol
CID 139824914
8-[(5-bromo-2-pyridinyl)methyl]tricyclo[5.2.1.02,6]decan-8-ol
CID 104801466

Frequently Asked Questions

What is the IUPAC name of (2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
The IUPAC name of (2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol (CID 58985805) is (2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol.
What is the SMILES notation for (2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
The canonical SMILES for (2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol is O[C@H]1C[C@@H]2CCCC[C@H]2[C@H](/C=C/c2ccc(Br)cn2)C1.
What is the InChIKey of (2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
The InChIKey is DPIKVLCKYSQSNT-DOKGBXRMSA-N. The full InChI is InChI=1S/C17H22BrNO/c18-14-6-8-15(19-11-14)7-5-13-10-16(20)9-12-3-1-2-4-17(12)13/h5-8,11-13,16-17,20H,1-4,9-10H2/b7-5+/t12-,13+,16-,17+/m0/s1.
What are the key properties of (2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
(2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol has a molecular weight of 336.27 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,4aR,8aS)-4-[(E)-2-(5-bromo-2-pyridinyl)ethenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol is sourced from PubChem (CID 58985805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).