(4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid

C15H20O6 — CID 102285224

IUPAC(4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid
SMILESCC1=C[C@H]([C@@H](O)[C@@](C)(O)[C@@H]2CC=C(C(=O)O)CC2)OC1=O
InChIInChI=1S/C15H20O6/c1-8-7-11(21-14(8)19)12(16)15(2,20)10-5-3-9(4-6-10)13(17)18/h3,7,10-12,16,20H,4-6H2,1-2H3,(H,17,18)/t10-,11-,12-,15+/m1/s1
InChIKeyQALKDCHAOLYRSV-BLTAXRJOSA-N
MW296.32 g/mol
LogP0.78
Rot. Bonds4

About (4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid

(4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid (PubChem CID 102285224) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is (4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid
PubChem CID102285224
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid
SMILESCC1=C[C@H]([C@@H](O)[C@@](C)(O)[C@@H]2CC=C(C(=O)O)CC2)OC1=O
InChIInChI=1S/C15H20O6/c1-8-7-11(21-14(8)19)12(16)15(2,20)10-5-3-9(4-6-10)13(17)18/h3,7,10-12,16,20H,4-6H2,1-2H3,(H,17,18)/t10-,11-,12-,15+/m1/s1
InChIKeyQALKDCHAOLYRSV-BLTAXRJOSA-N
XLogP0.78
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid?
The IUPAC name of (4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid (CID 102285224) is (4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for (4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid?
The canonical SMILES for (4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid is CC1=C[C@H]([C@@H](O)[C@@](C)(O)[C@@H]2CC=C(C(=O)O)CC2)OC1=O.
What is the InChIKey of (4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid?
The InChIKey is QALKDCHAOLYRSV-BLTAXRJOSA-N. The full InChI is InChI=1S/C15H20O6/c1-8-7-11(21-14(8)19)12(16)15(2,20)10-5-3-9(4-6-10)13(17)18/h3,7,10-12,16,20H,4-6H2,1-2H3,(H,17,18)/t10-,11-,12-,15+/m1/s1.
What are the key properties of (4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid?
(4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1R,2S)-1,2-dihydroxy-1-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 102285224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).