(1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol

C17H20O3S — CID 139252766

IUPAC(1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol
SMILESO=S(=O)(C1=C2CC[C@@H]3[C@@H](O)CC[C@]23CC1)c1ccccc1
InChIInChI=1S/C17H20O3S/c18-15-8-10-17-11-9-16(14(17)7-6-13(15)17)21(19,20)12-4-2-1-3-5-12/h1-5,13,15,18H,6-11H2/t13-,15+,17-/m1/s1
InChIKeyFOKZAQFECCVFPO-UKPHBRMFSA-N
MW304.41 g/mol
LogP3.06
Rot. Bonds2

About (1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol

(1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol (PubChem CID 139252766) has the molecular formula C17H20O3S and a molecular weight of 304.41 g/mol. Its IUPAC name is (1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol.

Molecular Properties

Compound Name(1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol
PubChem CID139252766
Molecular FormulaC17H20O3S
Molecular Weight304.41 g/mol
Exact Mass304.11
IUPAC Name(1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol
SMILESO=S(=O)(C1=C2CC[C@@H]3[C@@H](O)CC[C@]23CC1)c1ccccc1
InChIInChI=1S/C17H20O3S/c18-15-8-10-17-11-9-16(14(17)7-6-13(15)17)21(19,20)12-4-2-1-3-5-12/h1-5,13,15,18H,6-11H2/t13-,15+,17-/m1/s1
InChIKeyFOKZAQFECCVFPO-UKPHBRMFSA-N
XLogP3.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[(1S,2S)-2-(benzenesulfonyl)-2-ethenylcyclopentyl]propan-1-ol
CID 134979319
[(1S,2R,5R)-9-(benzenesulfonyl)-2-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
CID 139252736
[(1S,2S,5R)-9-(benzenesulfonyl)-2-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
CID 139252737
[9-(Benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
CID 139252739
[4-(Benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-4-enyl]oxy-tert-butyl-dimethylsilane
CID 139252740
[9-(Benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
CID 139252741
[4-(Benzenesulfonyl)-2-tricyclo[6.3.0.01,5]undec-4-enyl]oxy-tert-butyl-dimethylsilane
CID 139252742
[9-(Benzenesulfonyl)-2-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
CID 139252743
[(1R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
CID 139252764
(1R,4R,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol
CID 139252765
[(1R,3S,8S)-4-(benzenesulfonyl)-3-tricyclo[6.3.0.01,5]undec-4-enyl]oxy-tert-butyl-dimethylsilane
CID 139252767
[(1R,4R,5S)-9-(benzenesulfonyl)-4-tricyclo[6.3.0.01,5]undec-8-enyl]oxy-tert-butyl-dimethylsilane
CID 139252768

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol?
The IUPAC name of (1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol (CID 139252766) is (1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol.
What is the SMILES notation for (1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol?
The canonical SMILES for (1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol is O=S(=O)(C1=C2CC[C@@H]3[C@@H](O)CC[C@]23CC1)c1ccccc1.
What is the InChIKey of (1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol?
The InChIKey is FOKZAQFECCVFPO-UKPHBRMFSA-N. The full InChI is InChI=1S/C17H20O3S/c18-15-8-10-17-11-9-16(14(17)7-6-13(15)17)21(19,20)12-4-2-1-3-5-12/h1-5,13,15,18H,6-11H2/t13-,15+,17-/m1/s1.
What are the key properties of (1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol?
(1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol has a molecular weight of 304.41 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-9-(benzenesulfonyl)tricyclo[6.3.0.01,5]undec-8-en-4-ol is sourced from PubChem (CID 139252766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).