(4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one

C10H16O4 — CID 14194343

IUPAC(4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESC[C@@H]1[C@H]2COC(=O)[C@@H](CO)[C@H]2C[C@@H]1O
InChIInChI=1S/C10H16O4/c1-5-8-4-14-10(13)7(3-11)6(8)2-9(5)12/h5-9,11-12H,2-4H2,1H3/t5-,6-,7+,8-,9+/m1/s1
InChIKeyDYRWCEDTDIXFOD-ZEBDFXRSSA-N
MW200.23 g/mol
LogP-0.22
Rot. Bonds1

About (4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one

(4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 14194343) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is (4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID14194343
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name(4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESC[C@@H]1[C@H]2COC(=O)[C@@H](CO)[C@H]2C[C@@H]1O
InChIInChI=1S/C10H16O4/c1-5-8-4-14-10(13)7(3-11)6(8)2-9(5)12/h5-9,11-12H,2-4H2,1H3/t5-,6-,7+,8-,9+/m1/s1
InChIKeyDYRWCEDTDIXFOD-ZEBDFXRSSA-N
XLogP-0.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-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,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (CID 14194343) is (4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is C[C@@H]1[C@H]2COC(=O)[C@@H](CO)[C@H]2C[C@@H]1O.
What is the InChIKey of (4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is DYRWCEDTDIXFOD-ZEBDFXRSSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-8-4-14-10(13)7(3-11)6(8)2-9(5)12/h5-9,11-12H,2-4H2,1H3/t5-,6-,7+,8-,9+/m1/s1.
What are the key properties of (4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
(4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 200.23 g/mol, XLogP of -0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,6S,7R,7aS)-6-hydroxy-4-(hydroxymethyl)-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 14194343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).