6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one

C10H16O4 — CID 75149686

IUPAC6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
SMILESCC1COC(=O)C2C1CC(O)C2(C)O
InChIInChI=1S/C10H16O4/c1-5-4-14-9(12)8-6(5)3-7(11)10(8,2)13/h5-8,11,13H,3-4H2,1-2H3
InChIKeyPEZCHMXCLXLNIE-UHFFFAOYSA-N
MW200.23 g/mol
LogP-0.07
Rot. Bonds

About 6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one

6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one (PubChem CID 75149686) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is 6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
PubChem CID75149686
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Name6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
SMILESCC1COC(=O)C2C1CC(O)C2(C)O
InChIInChI=1S/C10H16O4/c1-5-4-14-9(12)8-6(5)3-7(11)10(8,2)13/h5-8,11,13H,3-4H2,1-2H3
InChIKeyPEZCHMXCLXLNIE-UHFFFAOYSA-N
XLogP-0.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one with MolForge

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Related Compounds

Jatamanin A
CID 46211034
Jatamanin F
CID 46211039
Scabrol A
CID 71458435
Isopatriscabrol
CID 11019883
Patriscabrol
CID 11074397
(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
(4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 118714807
6,7-Dihydroxy-4-(hydroxymethyl)-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
CID 10560655
ethyl (4R,4aR,7S,7aS)-7-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 10586236

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one?
The IUPAC name of 6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one (CID 75149686) is 6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one.
What is the SMILES notation for 6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one?
The canonical SMILES for 6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one is CC1COC(=O)C2C1CC(O)C2(C)O.
What is the InChIKey of 6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one?
The InChIKey is PEZCHMXCLXLNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-4-14-9(12)8-6(5)3-7(11)10(8,2)13/h5-8,11,13H,3-4H2,1-2H3.
What are the key properties of 6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one?
6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one has a molecular weight of 200.23 g/mol, XLogP of -0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-4,7-dimethyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one is sourced from PubChem (CID 75149686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).