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

C16H26O9 — CID 162853735

IUPAC(4R,4aS,6S,7S,7aR)-7-(hydroxymethyl)-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESC[C@H]1C(=O)OC[C@H]2[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C[C@@H]21
InChIInChI=1S/C16H26O9/c1-6-7-2-10(8(3-17)9(7)5-23-15(6)22)24-16-14(21)13(20)12(19)11(4-18)25-16/h6-14,16-21H,2-5H2,1H3/t6-,7-,8-,9-,10+,11+,12-,13-,14+,16-/m1/s1
InChIKeyRAKWYUWXLTYDQR-URXXVBMESA-N
MW362.38 g/mol
LogP-2.39
Rot. Bonds4

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

(4R,4aS,6S,7S,7aR)-7-(hydroxymethyl)-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 162853735) has the molecular formula C16H26O9 and a molecular weight of 362.38 g/mol. Its IUPAC name is (4R,4aS,6S,7S,7aR)-7-(hydroxymethyl)-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4R,4aS,6S,7S,7aR)-7-(hydroxymethyl)-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID162853735
Molecular FormulaC16H26O9
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Name(4R,4aS,6S,7S,7aR)-7-(hydroxymethyl)-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESC[C@H]1C(=O)OC[C@H]2[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C[C@@H]21
InChIInChI=1S/C16H26O9/c1-6-7-2-10(8(3-17)9(7)5-23-15(6)22)24-16-14(21)13(20)12(19)11(4-18)25-16/h6-14,16-21H,2-5H2,1H3/t6-,7-,8-,9-,10+,11+,12-,13-,14+,16-/m1/s1
InChIKeyRAKWYUWXLTYDQR-URXXVBMESA-N
XLogP-2.39
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 5-2.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,6S,7S,7aR)-7-(hydroxymethyl)-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (4R,4aS,6S,7S,7aR)-7-(hydroxymethyl)-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (CID 162853735) is (4R,4aS,6S,7S,7aR)-7-(hydroxymethyl)-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (4R,4aS,6S,7S,7aR)-7-(hydroxymethyl)-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (4R,4aS,6S,7S,7aR)-7-(hydroxymethyl)-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is C[C@H]1C(=O)OC[C@H]2[C@@H](CO)[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C[C@@H]21.
What is the InChIKey of (4R,4aS,6S,7S,7aR)-7-(hydroxymethyl)-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is RAKWYUWXLTYDQR-URXXVBMESA-N. The full InChI is InChI=1S/C16H26O9/c1-6-7-2-10(8(3-17)9(7)5-23-15(6)22)24-16-14(21)13(20)12(19)11(4-18)25-16/h6-14,16-21H,2-5H2,1H3/t6-,7-,8-,9-,10+,11+,12-,13-,14+,16-/m1/s1.
What are the key properties of (4R,4aS,6S,7S,7aR)-7-(hydroxymethyl)-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
(4R,4aS,6S,7S,7aR)-7-(hydroxymethyl)-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 362.38 g/mol, XLogP of -2.39, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6S,7S,7aR)-7-(hydroxymethyl)-4-methyl-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 162853735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).