methyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C11H16O7 — CID 154496873

IUPACmethyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)[C@H]1COC(=O)[C@H]2[C@@H]1[C@@H](O)[C@H](O)[C@@]2(C)O
InChIInChI=1S/C11H16O7/c1-11(16)6-5(7(12)8(11)13)4(9(14)17-2)3-18-10(6)15/h4-8,12-13,16H,3H2,1-2H3/t4-,5+,6+,7+,8-,11-/m0/s1
InChIKeyCWCMFEDIQBKDKW-QLEYKBNASA-N
MW260.24 g/mol
LogP-1.95
Rot. Bonds1

About methyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 154496873) has the molecular formula C11H16O7 and a molecular weight of 260.24 g/mol. Its IUPAC name is methyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID154496873
Molecular FormulaC11H16O7
Molecular Weight260.24 g/mol
Exact Mass260.09
IUPAC Namemethyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)[C@H]1COC(=O)[C@H]2[C@@H]1[C@@H](O)[C@H](O)[C@@]2(C)O
InChIInChI=1S/C11H16O7/c1-11(16)6-5(7(12)8(11)13)4(9(14)17-2)3-18-10(6)15/h4-8,12-13,16H,3H2,1-2H3/t4-,5+,6+,7+,8-,11-/m0/s1
InChIKeyCWCMFEDIQBKDKW-QLEYKBNASA-N
XLogP-1.95
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.24
LogP ≤ 5-1.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

Jatamanin F
CID 46211039
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
9-Hydroxysemperoside aglucone
CID 10398318
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
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
(4S,4aS,7S,7aR)-7-hydroxy-4-(hydroxymethyl)-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
CID 10631872
Alyxialactone
CID 14194343
4-Epialyxialactone
CID 14194344

Frequently Asked Questions

What is the IUPAC name of methyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 154496873) is methyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)[C@H]1COC(=O)[C@H]2[C@@H]1[C@@H](O)[C@H](O)[C@@]2(C)O.
What is the InChIKey of methyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is CWCMFEDIQBKDKW-QLEYKBNASA-N. The full InChI is InChI=1S/C11H16O7/c1-11(16)6-5(7(12)8(11)13)4(9(14)17-2)3-18-10(6)15/h4-8,12-13,16H,3H2,1-2H3/t4-,5+,6+,7+,8-,11-/m0/s1.
What are the key properties of methyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 260.24 g/mol, XLogP of -1.95, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,4aR,5R,6S,7S,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 154496873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).