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

C12H22O5 — CID 5319847

IUPAC(5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol
SMILESCOC1CC2C(C(OC)O1)C(C)(O)C[C@H]2OC
InChIInChI=1S/C12H22O5/c1-12(13)6-8(14-2)7-5-9(15-3)17-11(16-4)10(7)12/h7-11,13H,5-6H2,1-4H3/t7?,8-,9?,10?,11?,12?/m1/s1
InChIKeyAFKZZDROSIVIDQ-GQDHMSSWSA-N
MW246.30 g/mol
LogP0.75
Rot. Bonds3

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

(5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol (PubChem CID 5319847) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol.

Molecular Properties

Compound Name(5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol
PubChem CID5319847
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol
SMILESCOC1CC2C(C(OC)O1)C(C)(O)C[C@H]2OC
InChIInChI=1S/C12H22O5/c1-12(13)6-8(14-2)7-5-9(15-3)17-11(16-4)10(7)12/h7-11,13H,5-6H2,1-4H3/t7?,8-,9?,10?,11?,12?/m1/s1
InChIKeyAFKZZDROSIVIDQ-GQDHMSSWSA-N
XLogP0.75
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol?
The IUPAC name of (5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol (CID 5319847) is (5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol.
What is the SMILES notation for (5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol?
The canonical SMILES for (5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol is COC1CC2C(C(OC)O1)C(C)(O)C[C@H]2OC.
What is the InChIKey of (5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol?
The InChIKey is AFKZZDROSIVIDQ-GQDHMSSWSA-N. The full InChI is InChI=1S/C12H22O5/c1-12(13)6-8(14-2)7-5-9(15-3)17-11(16-4)10(7)12/h7-11,13H,5-6H2,1-4H3/t7?,8-,9?,10?,11?,12?/m1/s1.
What are the key properties of (5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol?
(5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol has a molecular weight of 246.30 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-1,3,5-trimethoxy-7-methyl-3,4,4a,5,6,7a-hexahydro-1H-cyclopenta[c]pyran-7-ol is sourced from PubChem (CID 5319847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).