(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

C16H26O8 — CID 162990650

IUPAC(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
SMILESC[C@@H]1[C@H]2C(=O)OC[C@H](C)[C@H]2C[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H26O8/c1-6-5-22-15(21)11-7(2)9(3-8(6)11)23-16-14(20)13(19)12(18)10(4-17)24-16/h6-14,16-20H,3-5H2,1-2H3/t6-,7-,8+,9+,10-,11+,12-,13+,14-,16-/m0/s1
InChIKeyCUIDBUWFCFYEPL-OWFFHHKDSA-N
MW346.38 g/mol
LogP-1.36
Rot. Bonds3

About (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

(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 (PubChem CID 162990650) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162990650
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name(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
SMILESC[C@@H]1[C@H]2C(=O)OC[C@H](C)[C@H]2C[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H26O8/c1-6-5-22-15(21)11-7(2)9(3-8(6)11)23-16-14(20)13(19)12(18)10(4-17)24-16/h6-14,16-20H,3-5H2,1-2H3/t6-,7-,8+,9+,10-,11+,12-,13+,14-,16-/m0/s1
InChIKeyCUIDBUWFCFYEPL-OWFFHHKDSA-N
XLogP-1.36
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 5-1.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(1S,4aR,8R,8aR)-8-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7,8,8a-tetrahydro-1H-pyrano[4,3-c]pyran-5-one
CID 163077607
methyl (1S,4aS,6S,7R,7aR)-6-[(4S,4aR,7S,7aR)-7-methyl-1-oxo-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-4-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 163051545
2-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122533642
(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
(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
(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
(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
(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
6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 14774596
(3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-one
CID 10936725

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1[C@H]2C(=O)OC[C@H](C)[C@H]2C[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is CUIDBUWFCFYEPL-OWFFHHKDSA-N. The full InChI is InChI=1S/C16H26O8/c1-6-5-22-15(21)11-7(2)9(3-8(6)11)23-16-14(20)13(19)12(18)10(4-17)24-16/h6-14,16-20H,3-5H2,1-2H3/t6-,7-,8+,9+,10-,11+,12-,13+,14-,16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 346.38 g/mol, XLogP of -1.36, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162990650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).