(4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one

C9H12O5 — CID 11095628

IUPAC(4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one
SMILESO=C1OCC[C@@H]2C1=C(CO)[C@@H](O)[C@H]2O
InChIInChI=1S/C9H12O5/c10-3-5-6-4(7(11)8(5)12)1-2-14-9(6)13/h4,7-8,10-12H,1-3H2/t4-,7+,8-/m1/s1
InChIKeyZTORISRLTYWNKJ-BTZDVCGTSA-N
MW200.19 g/mol
LogP-1.43
Rot. Bonds1

About (4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one

(4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one (PubChem CID 11095628) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is (4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one
PubChem CID11095628
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name(4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one
SMILESO=C1OCC[C@@H]2C1=C(CO)[C@@H](O)[C@H]2O
InChIInChI=1S/C9H12O5/c10-3-5-6-4(7(11)8(5)12)1-2-14-9(6)13/h4,7-8,10-12H,1-3H2/t4-,7+,8-/m1/s1
InChIKeyZTORISRLTYWNKJ-BTZDVCGTSA-N
XLogP-1.43
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one with MolForge

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Related Compounds

Castaneiolide
CID 366241
(4aR,5R)-5-hydroxy-7-methyl-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one
CID 16104905
Viteoid II
CID 10607533
Viteoid I
CID 10702623
Rubratoxin B, dihydro-
CID 197168
6-Hydroxyramulosin
CID 54707040
Rubratoxin acid B
CID 145721303
methyl (4R,4aR,5R)-5-hydroxy-7-methyl-1-oxo-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-4-carboxylate
CID 155552277
Zopfiellin
CID 76308749
5-hydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one
CID 85204058
5-Hydroxy-4-(2-hydroxyethyl)-1,4,5,6-tetrahydrocyclopenta[c]furan-3-one
CID 85238792
(4aS,5R,6R)-4a,5,6-trihydroxy-7-methyl-3,4,5,6-tetrahydrocyclopenta[c]pyran-1-one
CID 10703179

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one?
The IUPAC name of (4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one (CID 11095628) is (4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one.
What is the SMILES notation for (4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one?
The canonical SMILES for (4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one is O=C1OCC[C@@H]2C1=C(CO)[C@@H](O)[C@H]2O.
What is the InChIKey of (4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one?
The InChIKey is ZTORISRLTYWNKJ-BTZDVCGTSA-N. The full InChI is InChI=1S/C9H12O5/c10-3-5-6-4(7(11)8(5)12)1-2-14-9(6)13/h4,7-8,10-12H,1-3H2/t4-,7+,8-/m1/s1.
What are the key properties of (4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one?
(4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one has a molecular weight of 200.19 g/mol, XLogP of -1.43, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6R)-5,6-dihydroxy-7-(hydroxymethyl)-4,4a,5,6-tetrahydro-3H-cyclopenta[c]pyran-1-one is sourced from PubChem (CID 11095628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).