(1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol

C9H16O3 — CID 71523872

IUPAC(1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol
SMILESC[C@@H]1[C@@H]2[C@@H](CCO[C@H]2O)C[C@@H]1O
InChIInChI=1S/C9H16O3/c1-5-7(10)4-6-2-3-12-9(11)8(5)6/h5-11H,2-4H2,1H3/t5-,6-,7-,8+,9+/m0/s1
InChIKeySYWPILYIYJRIJK-OAHBRNHXSA-N
MW172.22 g/mol
LogP0.36
Rot. Bonds

About (1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol

(1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol (PubChem CID 71523872) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol.

Molecular Properties

Compound Name(1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol
PubChem CID71523872
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol
SMILESC[C@@H]1[C@@H]2[C@@H](CCO[C@H]2O)C[C@@H]1O
InChIInChI=1S/C9H16O3/c1-5-7(10)4-6-2-3-12-9(11)8(5)6/h5-11H,2-4H2,1H3/t5-,6-,7-,8+,9+/m0/s1
InChIKeySYWPILYIYJRIJK-OAHBRNHXSA-N
XLogP0.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol?
The IUPAC name of (1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol (CID 71523872) is (1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol.
What is the SMILES notation for (1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol?
The canonical SMILES for (1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol is C[C@@H]1[C@@H]2[C@@H](CCO[C@H]2O)C[C@@H]1O.
What is the InChIKey of (1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol?
The InChIKey is SYWPILYIYJRIJK-OAHBRNHXSA-N. The full InChI is InChI=1S/C9H16O3/c1-5-7(10)4-6-2-3-12-9(11)8(5)6/h5-11H,2-4H2,1H3/t5-,6-,7-,8+,9+/m0/s1.
What are the key properties of (1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol?
(1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol has a molecular weight of 172.22 g/mol, XLogP of 0.36, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,6S,7R,7aS)-7-methyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyran-1,6-diol is sourced from PubChem (CID 71523872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).