(1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

C15H24O3S — CID 102518557

IUPAC(1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCO/C=C/C=C/S(=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C
InChIInChI=1S/C15H24O3S/c1-14(2)12-6-7-15(14,13(16)10-12)11-19(17)9-5-4-8-18-3/h4-5,8-9,12-13,16H,6-7,10-11H2,1-3H3/b8-4+,9-5+/t12-,13-,15-,19?/m1/s1
InChIKeyAQJYYTFWVNATTJ-LELMUVPASA-N
MW284.42 g/mol
LogP2.60
Rot. Bonds5

About (1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

(1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 102518557) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is (1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID102518557
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name(1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCO/C=C/C=C/S(=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C
InChIInChI=1S/C15H24O3S/c1-14(2)12-6-7-15(14,13(16)10-12)11-19(17)9-5-4-8-18-3/h4-5,8-9,12-13,16H,6-7,10-11H2,1-3H3/b8-4+,9-5+/t12-,13-,15-,19?/m1/s1
InChIKeyAQJYYTFWVNATTJ-LELMUVPASA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate
CID 23254194
dimethyl 2-[ethyl-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methyl]-lambda4-sulfanylidene]propanedioate
CID 15249281
methyl 2-[(R)-[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfinyl]prop-2-enoate
CID 11129892
(1S,2R,4R)-7,7-dimethyl-1-[[(S)-[(E)-2-(2-phenyl-1,3-dithian-2-yl)ethenyl]sulfinyl]methyl]bicyclo[2.2.1]heptan-2-ol
CID 11761643
(1R,2S,4R)-1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 14593278
(1R,2R)-7,7-dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 131173336
(1S,2R,4R)-1-[[(E,4E)-4-(dimethylhydrazinylidene)but-2-en-2-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 23248337
[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 142707993
[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 174646583
[(Z)-3-oxo-1-phenylprop-1-enyl] [(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfinate
CID 134922385
methyl (Z)-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]prop-2-enoate
CID 23254199
(E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid
CID 100922161

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (CID 102518557) is (1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is CO/C=C/C=C/S(=O)C[C@]12CC[C@H](C[C@H]1O)C2(C)C.
What is the InChIKey of (1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is AQJYYTFWVNATTJ-LELMUVPASA-N. The full InChI is InChI=1S/C15H24O3S/c1-14(2)12-6-7-15(14,13(16)10-12)11-19(17)9-5-4-8-18-3/h4-5,8-9,12-13,16H,6-7,10-11H2,1-3H3/b8-4+,9-5+/t12-,13-,15-,19?/m1/s1.
What are the key properties of (1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
(1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 284.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-1-[[(1E,3E)-4-methoxybuta-1,3-dienyl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 102518557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).