cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione

C24H28NO7S+ — CID 158250468

IUPACcis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)O.O=C1C(=O)c2ccccc2C2=C1SCC1(CC[NH2+]CC1)O2
InChIInChI=1S/C16H15NO3S.C8H12O4/c18-12-10-3-1-2-4-11(10)14-15(13(12)19)21-9-16(20-14)5-7-17-8-6-16;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,17H,5-9H2;5-6H,1-4H2,(H,9,10)(H,11,12)/p+1/t;5-,6+
InChIKeyGGQNIUSARAXLTK-WNTRXTAUSA-O
MW474.56 g/mol
LogP1.94
Rot. Bonds2

About cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione

cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione (PubChem CID 158250468) has the molecular formula C24H28NO7S+ and a molecular weight of 474.56 g/mol. Its IUPAC name is cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione.

Molecular Properties

Compound Namecis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione
PubChem CID158250468
Molecular FormulaC24H28NO7S+
Molecular Weight474.56 g/mol
Exact Mass474.16
IUPAC Namecis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)O.O=C1C(=O)c2ccccc2C2=C1SCC1(CC[NH2+]CC1)O2
InChIInChI=1S/C16H15NO3S.C8H12O4/c18-12-10-3-1-2-4-11(10)14-15(13(12)19)21-9-16(20-14)5-7-17-8-6-16;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,17H,5-9H2;5-6H,1-4H2,(H,9,10)(H,11,12)/p+1/t;5-,6+
InChIKeyGGQNIUSARAXLTK-WNTRXTAUSA-O
XLogP1.94
TPSA134.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione?
The IUPAC name of cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione (CID 158250468) is cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione.
What is the SMILES notation for cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione?
The canonical SMILES for cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione is O=C(O)[C@H]1CCCC[C@H]1C(=O)O.O=C1C(=O)c2ccccc2C2=C1SCC1(CC[NH2+]CC1)O2.
What is the InChIKey of cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione?
The InChIKey is GGQNIUSARAXLTK-WNTRXTAUSA-O. The full InChI is InChI=1S/C16H15NO3S.C8H12O4/c18-12-10-3-1-2-4-11(10)14-15(13(12)19)21-9-16(20-14)5-7-17-8-6-16;9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,17H,5-9H2;5-6H,1-4H2,(H,9,10)(H,11,12)/p+1/t;5-,6+.
What are the key properties of cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione?
cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione has a molecular weight of 474.56 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-cyclohexane-1,2-dicarboxylic acid;spiro[3H-benzo[h][1,4]benzoxathiine-2,4'-piperidin-1-ium]-5,6-dione is sourced from PubChem (CID 158250468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).