(1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid

C10H16O5S — CID 91193521

IUPAC(1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid
SMILESC[C@H]([C@@H]1C2[C@H]1CCC21OCCO1)S(=O)(=O)O
InChIInChI=1S/C10H16O5S/c1-6(16(11,12)13)8-7-2-3-10(9(7)8)14-4-5-15-10/h6-9H,2-5H2,1H3,(H,11,12,13)/t6-,7+,8+,9?/m1/s1
InChIKeyTWDROKOKANDKGY-ROVKLQMOSA-N
MW248.30 g/mol
LogP0.66
Rot. Bonds2

About (1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid

(1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid (PubChem CID 91193521) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is (1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid.

Molecular Properties

Compound Name(1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid
PubChem CID91193521
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name(1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid
SMILESC[C@H]([C@@H]1C2[C@H]1CCC21OCCO1)S(=O)(=O)O
InChIInChI=1S/C10H16O5S/c1-6(16(11,12)13)8-7-2-3-10(9(7)8)14-4-5-15-10/h6-9H,2-5H2,1H3,(H,11,12,13)/t6-,7+,8+,9?/m1/s1
InChIKeyTWDROKOKANDKGY-ROVKLQMOSA-N
XLogP0.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1'S,5'R,6'R)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carboxylic acid
CID 58708482
(1'S,5'R,6'S)-6'-ethylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]
CID 58906732
6'-prop-1-enylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]
CID 69063613
(1'R,5'R,6'S)-6'-[(E)-prop-1-enyl]spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]
CID 58906733
1-(2,2-dimethyl-1,3-dioxolan-4-yl)ethanesulfonic acid
CID 87931342
[(3'aS,6'aS)-2'-methylspiro[1,3-dioxolane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1'-yl] 4-methylbenzenesulfonate
CID 117069694
lithium;butane;(1'R,5'R,6'S)-6'-ethenylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde
CID 159067322
lithium;butane;(1'R,5'R,6'S)-6'-prop-1-enylspiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane];(1'R,5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-carbaldehyde
CID 157454016
methyl (3'aR,4'S,7'R,7'aS)-7'-acetyloxy-6'-oxospiro[1,3-dioxolane-2,1'-3,3a,4,5,7,7a-hexahydro-2H-indene]-4'-carboxylate
CID 11823094
(3aS,3bR,6aR,7aS)-4,4,6a-trimethylspiro[1,2,3a,3b,5,6,7,7a-octahydrocyclopenta[a]pentalene-3,2'-1,3-dioxolane]-5-ol
CID 10912473
2-[(4S,6R,8R,11S)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undecan-4-yl]ethanol
CID 10923156
methyl 7-[(8S,9R)-8-hydroxy-1,4-dioxaspiro[4.4]nonan-9-yl]-7-oxoheptanoate
CID 23239275

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid?
The IUPAC name of (1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid (CID 91193521) is (1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid.
What is the SMILES notation for (1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid?
The canonical SMILES for (1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid is C[C@H]([C@@H]1C2[C@H]1CCC21OCCO1)S(=O)(=O)O.
What is the InChIKey of (1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid?
The InChIKey is TWDROKOKANDKGY-ROVKLQMOSA-N. The full InChI is InChI=1S/C10H16O5S/c1-6(16(11,12)13)8-7-2-3-10(9(7)8)14-4-5-15-10/h6-9H,2-5H2,1H3,(H,11,12,13)/t6-,7+,8+,9?/m1/s1.
What are the key properties of (1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid?
(1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid has a molecular weight of 248.30 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(5'R,6'S)-spiro[1,3-dioxolane-2,2'-bicyclo[3.1.0]hexane]-6'-yl]ethanesulfonic acid is sourced from PubChem (CID 91193521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).