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

C9H14O3 — CID 118714807

IUPAC(4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESC[C@H]1C[C@@H](O)[C@@H]2CC(=O)OC[C@@H]21
InChIInChI=1S/C9H14O3/c1-5-2-8(10)6-3-9(11)12-4-7(5)6/h5-8,10H,2-4H2,1H3/t5-,6+,7+,8+/m0/s1
InChIKeyRTQIMIXLYBUGKG-LXGUWJNJSA-N
MW170.21 g/mol
LogP0.57
Rot. Bonds

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

(4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (PubChem CID 118714807) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name(4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
PubChem CID118714807
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
SMILESC[C@H]1C[C@@H](O)[C@@H]2CC(=O)OC[C@@H]21
InChIInChI=1S/C9H14O3/c1-5-2-8(10)6-3-9(11)12-4-7(5)6/h5-8,10H,2-4H2,1H3/t5-,6+,7+,8+/m0/s1
InChIKeyRTQIMIXLYBUGKG-LXGUWJNJSA-N
XLogP0.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The IUPAC name of (4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one (CID 118714807) is (4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one.
What is the SMILES notation for (4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The canonical SMILES for (4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is C[C@H]1C[C@@H](O)[C@@H]2CC(=O)OC[C@@H]21.
What is the InChIKey of (4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
The InChIKey is RTQIMIXLYBUGKG-LXGUWJNJSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-2-8(10)6-3-9(11)12-4-7(5)6/h5-8,10H,2-4H2,1H3/t5-,6+,7+,8+/m0/s1.
What are the key properties of (4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one?
(4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one has a molecular weight of 170.21 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one is sourced from PubChem (CID 118714807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).