(1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid

C9H14O4S — CID 71582808

IUPAC(1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@@]2(O)S(=O)(=O)O
InChIInChI=1S/C9H14O4S/c1-2-6-3-7-5-9(10,8(7)4-6)14(11,12)13/h4,7-8,10H,2-3,5H2,1H3,(H,11,12,13)/t7-,8-,9-/m1/s1
InChIKeyFSXOTWXVXFDJNK-IWSPIJDZSA-N
MW218.27 g/mol
LogP0.94
Rot. Bonds2

About (1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid

(1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid (PubChem CID 71582808) has the molecular formula C9H14O4S and a molecular weight of 218.27 g/mol. Its IUPAC name is (1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid.

Molecular Properties

Compound Name(1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid
PubChem CID71582808
Molecular FormulaC9H14O4S
Molecular Weight218.27 g/mol
Exact Mass218.06
IUPAC Name(1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@@]2(O)S(=O)(=O)O
InChIInChI=1S/C9H14O4S/c1-2-6-3-7-5-9(10,8(7)4-6)14(11,12)13/h4,7-8,10H,2-3,5H2,1H3,(H,11,12,13)/t7-,8-,9-/m1/s1
InChIKeyFSXOTWXVXFDJNK-IWSPIJDZSA-N
XLogP0.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 87306746
2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 118181361
2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 132519022
(1S,5R)-3-ethylspiro[bicyclo[3.2.0]hept-2-ene-7,4'-pyrrolidine]-2'-one
CID 175675558
ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
CID 140682445
2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 158205687
2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide
CID 118181359
(1R,5S)-3-ethylbicyclo[3.2.0]hept-3-en-6-one
CID 71582576
2-[(1S,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67172015
2-ethyl-1-hydroxycyclopentane-1-sulfonic acid
CID 103574067
1-ethyl-5-(3-ethylcyclohex-3-en-1-yl)cyclohexene
CID 59765969
(1R,5S,6S)-3,6-bis(aminomethyl)-N-methylbicyclo[3.2.0]hept-3-en-6-amine
CID 146175604

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid?
The IUPAC name of (1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid (CID 71582808) is (1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid.
What is the SMILES notation for (1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid?
The canonical SMILES for (1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid is CCC1=C[C@@H]2[C@H](C1)C[C@@]2(O)S(=O)(=O)O.
What is the InChIKey of (1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid?
The InChIKey is FSXOTWXVXFDJNK-IWSPIJDZSA-N. The full InChI is InChI=1S/C9H14O4S/c1-2-6-3-7-5-9(10,8(7)4-6)14(11,12)13/h4,7-8,10H,2-3,5H2,1H3,(H,11,12,13)/t7-,8-,9-/m1/s1.
What are the key properties of (1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid?
(1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid has a molecular weight of 218.27 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid is sourced from PubChem (CID 71582808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).