6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one

C10H16O6 — CID 162987318

IUPAC6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESCOC1C2CC(=O)OCC2C(O)(CO)C1O
InChIInChI=1S/C10H16O6/c1-15-8-5-2-7(12)16-3-6(5)10(14,4-11)9(8)13/h5-6,8-9,11,13-14H,2-4H2,1H3
InChIKeyCMJIOWDIGPEACH-UHFFFAOYSA-N
MW232.23 g/mol
LogP-1.72
Rot. Bonds2

About 6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one

6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one (PubChem CID 162987318) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one.

Molecular Properties

Compound Name6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
PubChem CID162987318
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
SMILESCOC1C2CC(=O)OCC2C(O)(CO)C1O
InChIInChI=1S/C10H16O6/c1-15-8-5-2-7(12)16-3-6(5)10(14,4-11)9(8)13/h5-6,8-9,11,13-14H,2-4H2,1H3
InChIKeyCMJIOWDIGPEACH-UHFFFAOYSA-N
XLogP-1.72
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-1.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one with MolForge

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Related Compounds

Jatamanin F
CID 46211039
Scabrol A
CID 71458435
Cyclopenta[c]pyran-1(3H)-one, 6-(beta-D-glucopyranosyloxy)hexahydro-4,7-dimethyl-, (4R,4aR,6R,7R,7aS)-
CID 14020067
Nepetaside
CID 138453914
Isopatriscabrol
CID 11019883
Patriscabrol
CID 11074397
Patriridoside E
CID 71453061
Patriscabroside I
CID 71453062
(4aR,6R,7S,7aR)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 155548961
Jatamanin G
CID 46211040
(4aR,6S,7R,7aR)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 44566204
methyl (4R,4aS,5R,7S,7aR)-5-hydroxy-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 118714806

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The IUPAC name of 6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one (CID 162987318) is 6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one.
What is the SMILES notation for 6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The canonical SMILES for 6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one is COC1C2CC(=O)OCC2C(O)(CO)C1O.
What is the InChIKey of 6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
The InChIKey is CMJIOWDIGPEACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-15-8-5-2-7(12)16-3-6(5)10(14,4-11)9(8)13/h5-6,8-9,11,13-14H,2-4H2,1H3.
What are the key properties of 6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one?
6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one has a molecular weight of 232.23 g/mol, XLogP of -1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-7-(hydroxymethyl)-5-methoxy-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one is sourced from PubChem (CID 162987318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).