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

C11H20O5 — CID 14486937

IUPAC(1S,3R,4aR,5R,7S,7aS)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol
SMILESCO[C@H]1C[C@@H]2[C@H]([C@@H](OC)O1)[C@@](C)(O)C[C@H]2O
InChIInChI=1S/C11H20O5/c1-11(13)5-7(12)6-4-8(14-2)16-10(15-3)9(6)11/h6-10,12-13H,4-5H2,1-3H3/t6-,7+,8+,9+,10-,11-/m0/s1
InChIKeyYBCFURRNWBFVNX-VDNGDJRNSA-N
MW232.28 g/mol
LogP0.10
Rot. Bonds2

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

(1S,3R,4aR,5R,7S,7aS)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol (PubChem CID 14486937) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is (1S,3R,4aR,5R,7S,7aS)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol.

Molecular Properties

Compound Name(1S,3R,4aR,5R,7S,7aS)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol
PubChem CID14486937
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name(1S,3R,4aR,5R,7S,7aS)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol
SMILESCO[C@H]1C[C@@H]2[C@H]([C@@H](OC)O1)[C@@](C)(O)C[C@H]2O
InChIInChI=1S/C11H20O5/c1-11(13)5-7(12)6-4-8(14-2)16-10(15-3)9(6)11/h6-10,12-13H,4-5H2,1-3H3/t6-,7+,8+,9+,10-,11-/m0/s1
InChIKeyYBCFURRNWBFVNX-VDNGDJRNSA-N
XLogP0.10
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,3R,4aR,5R,7S,7aS)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4aR,5R,7S,7aS)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol?
The IUPAC name of (1S,3R,4aR,5R,7S,7aS)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol (CID 14486937) is (1S,3R,4aR,5R,7S,7aS)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol.
What is the SMILES notation for (1S,3R,4aR,5R,7S,7aS)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol?
The canonical SMILES for (1S,3R,4aR,5R,7S,7aS)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol is CO[C@H]1C[C@@H]2[C@H]([C@@H](OC)O1)[C@@](C)(O)C[C@H]2O.
What is the InChIKey of (1S,3R,4aR,5R,7S,7aS)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol?
The InChIKey is YBCFURRNWBFVNX-VDNGDJRNSA-N. The full InChI is InChI=1S/C11H20O5/c1-11(13)5-7(12)6-4-8(14-2)16-10(15-3)9(6)11/h6-10,12-13H,4-5H2,1-3H3/t6-,7+,8+,9+,10-,11-/m0/s1.
What are the key properties of (1S,3R,4aR,5R,7S,7aS)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol?
(1S,3R,4aR,5R,7S,7aS)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol has a molecular weight of 232.28 g/mol, XLogP of 0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4aR,5R,7S,7aS)-1,3-dimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-5,7-diol is sourced from PubChem (CID 14486937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).