(1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol

C14H22O5S2 — CID 98141711

IUPAC(1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol
SMILESCCCCCS(=O)(=O)[C@]12[C@@H](O)CS(=O)(=O)[C@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C14H22O5S2/c1-2-3-4-7-21(18,19)14-11-6-5-10(8-11)13(14)20(16,17)9-12(14)15/h5-6,10-13,15H,2-4,7-9H2,1H3/t10-,11-,12-,13-,14+/m0/s1
InChIKeyYFJIVNGJHLTYHH-HTVCTNPSSA-N
MW334.46 g/mol
LogP0.69
Rot. Bonds5

About (1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol

(1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol (PubChem CID 98141711) has the molecular formula C14H22O5S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol.

Molecular Properties

Compound Name(1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol
PubChem CID98141711
Molecular FormulaC14H22O5S2
Molecular Weight334.46 g/mol
Exact Mass334.09
IUPAC Name(1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol
SMILESCCCCCS(=O)(=O)[C@]12[C@@H](O)CS(=O)(=O)[C@H]1[C@H]1C=C[C@H]2C1
InChIInChI=1S/C14H22O5S2/c1-2-3-4-7-21(18,19)14-11-6-5-10(8-11)13(14)20(16,17)9-12(14)15/h5-6,10-13,15H,2-4,7-9H2,1H3/t10-,11-,12-,13-,14+/m0/s1
InChIKeyYFJIVNGJHLTYHH-HTVCTNPSSA-N
XLogP0.69
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 3053238
4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;butane-1-sulfonic acid
CID 175177023
[3-butyl-2-(hydroxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methanol
CID 18761719
decane-1-sulfonic acid
CID 157391186
gold;pentane-1-sulfonic acid
CID 174800543
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] hexadecane-1-sulfonate
CID 10389899
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
methanamine;pentane-1-sulfonic acid
CID 87578509
azane;octadecane-1-sulfonic acid
CID 173437409
magnesium;hydride;pentane-1-sulfonic acid
CID 174919972
CID 87263567
CID 87263567

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol?
The IUPAC name of (1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol (CID 98141711) is (1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol.
What is the SMILES notation for (1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol?
The canonical SMILES for (1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol is CCCCCS(=O)(=O)[C@]12[C@@H](O)CS(=O)(=O)[C@H]1[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol?
The InChIKey is YFJIVNGJHLTYHH-HTVCTNPSSA-N. The full InChI is InChI=1S/C14H22O5S2/c1-2-3-4-7-21(18,19)14-11-6-5-10(8-11)13(14)20(16,17)9-12(14)15/h5-6,10-13,15H,2-4,7-9H2,1H3/t10-,11-,12-,13-,14+/m0/s1.
What are the key properties of (1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol?
(1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol has a molecular weight of 334.46 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7R)-3,3-dioxo-6-pentylsulfonyl-3λ6-thiatricyclo[5.2.1.02,6]dec-8-en-5-ol is sourced from PubChem (CID 98141711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).