(4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one

C16H26O8 — CID 71453061

IUPAC(4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESC[C@H]1C(=O)OC[C@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H26O8/c1-7-8-3-4-16(2,9(8)6-22-14(7)21)24-15-13(20)12(19)11(18)10(5-17)23-15/h7-13,15,17-20H,3-6H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16-/m1/s1
InChIKeyHKMDHBXRMZEVHY-CFWSZCEDSA-N
MW346.38 g/mol
LogP-1.22
Rot. Bonds3

About (4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one

(4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one (PubChem CID 71453061) has the molecular formula C16H26O8 and a molecular weight of 346.38 g/mol. Its IUPAC name is (4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
PubChem CID71453061
Molecular FormulaC16H26O8
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name(4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESC[C@H]1C(=O)OC[C@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H26O8/c1-7-8-3-4-16(2,9(8)6-22-14(7)21)24-15-13(20)12(19)11(18)10(5-17)23-15/h7-13,15,17-20H,3-6H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16-/m1/s1
InChIKeyHKMDHBXRMZEVHY-CFWSZCEDSA-N
XLogP-1.22
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 ≤ 5-1.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The IUPAC name of (4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one (CID 71453061) is (4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one.
What is the SMILES notation for (4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The canonical SMILES for (4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one is C[C@H]1C(=O)OC[C@H]2[C@@H]1CC[C@@]2(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The InChIKey is HKMDHBXRMZEVHY-CFWSZCEDSA-N. The full InChI is InChI=1S/C16H26O8/c1-7-8-3-4-16(2,9(8)6-22-14(7)21)24-15-13(20)12(19)11(18)10(5-17)23-15/h7-13,15,17-20H,3-6H2,1-2H3/t7-,8-,9+,10-,11-,12+,13-,15+,16-/m1/s1.
What are the key properties of (4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
(4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one has a molecular weight of 346.38 g/mol, XLogP of -1.22, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7R,7aR)-4,7-dimethyl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one is sourced from PubChem (CID 71453061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).