(2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one

C13H22O7 — CID 102411832

IUPAC(2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one
SMILESCOC[C@]12O[C@](C)(O)C(=O)[C@H]1[C@H](OC)[C@@H](OC)[C@@H]2OC
InChIInChI=1S/C13H22O7/c1-12(15)10(14)7-8(17-3)9(18-4)11(19-5)13(7,20-12)6-16-2/h7-9,11,15H,6H2,1-5H3/t7-,8+,9-,11+,12+,13+/m1/s1
InChIKeyHENLUFKNGGCXOP-DEJPRZHYSA-N
MW290.31 g/mol
LogP-0.65
Rot. Bonds5

About (2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one

(2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one (PubChem CID 102411832) has the molecular formula C13H22O7 and a molecular weight of 290.31 g/mol. Its IUPAC name is (2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one.

Molecular Properties

Compound Name(2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one
PubChem CID102411832
Molecular FormulaC13H22O7
Molecular Weight290.31 g/mol
Exact Mass290.14
IUPAC Name(2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one
SMILESCOC[C@]12O[C@](C)(O)C(=O)[C@H]1[C@H](OC)[C@@H](OC)[C@@H]2OC
InChIInChI=1S/C13H22O7/c1-12(15)10(14)7-8(17-3)9(18-4)11(19-5)13(7,20-12)6-16-2/h7-9,11,15H,6H2,1-5H3/t7-,8+,9-,11+,12+,13+/m1/s1
InChIKeyHENLUFKNGGCXOP-DEJPRZHYSA-N
XLogP-0.65
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one?
The IUPAC name of (2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one (CID 102411832) is (2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one.
What is the SMILES notation for (2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one?
The canonical SMILES for (2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one is COC[C@]12O[C@](C)(O)C(=O)[C@H]1[C@H](OC)[C@@H](OC)[C@@H]2OC.
What is the InChIKey of (2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one?
The InChIKey is HENLUFKNGGCXOP-DEJPRZHYSA-N. The full InChI is InChI=1S/C13H22O7/c1-12(15)10(14)7-8(17-3)9(18-4)11(19-5)13(7,20-12)6-16-2/h7-9,11,15H,6H2,1-5H3/t7-,8+,9-,11+,12+,13+/m1/s1.
What are the key properties of (2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one?
(2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one has a molecular weight of 290.31 g/mol, XLogP of -0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,4S,5R,6S,6aR)-2-hydroxy-4,5,6-trimethoxy-6a-(methoxymethyl)-2-methyl-3a,4,5,6-tetrahydrocyclopenta[b]furan-3-one is sourced from PubChem (CID 102411832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).