(5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one

C16H22O8 — CID 10617255

IUPAC(5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one
SMILESCc1coc(=O)c2c1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@@H]2C
InChIInChI=1S/C16H22O8/c1-6-3-8(10-7(2)5-22-15(21)11(6)10)23-16-14(20)13(19)12(18)9(4-17)24-16/h5-6,8-9,12-14,16-20H,3-4H2,1-2H3/t6-,8+,9+,12+,13-,14+,16+/m0/s1
InChIKeyVLYVYBNJXMTERV-UDJIVENISA-N
MW342.34 g/mol
LogP-0.69
Rot. Bonds3

About (5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one

(5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one (PubChem CID 10617255) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is (5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one
PubChem CID10617255
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name(5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one
SMILESCc1coc(=O)c2c1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@@H]2C
InChIInChI=1S/C16H22O8/c1-6-3-8(10-7(2)5-22-15(21)11(6)10)23-16-14(20)13(19)12(18)9(4-17)24-16/h5-6,8-9,12-14,16-20H,3-4H2,1-2H3/t6-,8+,9+,12+,13-,14+,16+/m0/s1
InChIKeyVLYVYBNJXMTERV-UDJIVENISA-N
XLogP-0.69
TPSA129.59 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one with MolForge

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Related Compounds

(4R,4aR,6R,7R,7aS)-4,7-dimethyl-6-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 162990650
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 162947044
(3R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 71034150
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 51579139
(2R,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 70386984
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522
6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 14774596
(1S,2R,4R,5S)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 162937469
6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
CID 54385408
(2R,3R,4S,5S,6R)-2-[[(2R,4S)-5,7-dihydroxy-4-methyl-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162990391

Frequently Asked Questions

What is the IUPAC name of (5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one?
The IUPAC name of (5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one (CID 10617255) is (5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one.
What is the SMILES notation for (5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one?
The canonical SMILES for (5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one is Cc1coc(=O)c2c1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C[C@@H]2C.
What is the InChIKey of (5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one?
The InChIKey is VLYVYBNJXMTERV-UDJIVENISA-N. The full InChI is InChI=1S/C16H22O8/c1-6-3-8(10-7(2)5-22-15(21)11(6)10)23-16-14(20)13(19)12(18)9(4-17)24-16/h5-6,8-9,12-14,16-20H,3-4H2,1-2H3/t6-,8+,9+,12+,13-,14+,16+/m0/s1.
What are the key properties of (5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one?
(5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one has a molecular weight of 342.34 g/mol, XLogP of -0.69, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-4,7-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 10617255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).