methyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate

C10H14O6 — CID 101055807

IUPACmethyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C(=O)O[C@@H](OC)[C@@H]2C[C@@H]1O
InChIInChI=1S/C10H14O6/c1-14-8(12)7-5(11)3-4-6(7)9(13)16-10(4)15-2/h4-7,10-11H,3H2,1-2H3/t4-,5+,6-,7+,10-/m1/s1
InChIKeyAZAQJBRMGUMOLO-DJBGLHMESA-N
MW230.22 g/mol
LogP-0.70
Rot. Bonds2

About methyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate

methyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate (PubChem CID 101055807) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is methyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate
PubChem CID101055807
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Namemethyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2C(=O)O[C@@H](OC)[C@@H]2C[C@@H]1O
InChIInChI=1S/C10H14O6/c1-14-8(12)7-5(11)3-4-6(7)9(13)16-10(4)15-2/h4-7,10-11H,3H2,1-2H3/t4-,5+,6-,7+,10-/m1/s1
InChIKeyAZAQJBRMGUMOLO-DJBGLHMESA-N
XLogP-0.70
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(3R,3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 101098709
Gelsemiol
CID 10375526
(3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 162921960
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-5-((tetrahydro-2H-pyran-2-yl)oxy)hexahydro-2H-cyclopenta[b]furan-2-one
CID 12770849
methyl 2-[(2S,3aR,4S,6aS)-2-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-4-yl]acetate
CID 14293109
methyl (1R,3aS,4R,5R,6S,6aS)-5,6-dihydroxy-1-methoxy-3-oxo-4-propan-2-yl-3a,4,5,6a-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate
CID 102457424
ethyl (4S,6R)-6-hydroxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
CID 134832447
(3As,4s,6ar)-4-(methoxymethoxy)hexahydro-1h-cyclopenta[c]furan-1-one
CID 172645651
Methyl 5-methoxy-1-oxohexahydro-1H-cyclopenta[c]furan-4-carboxylate
CID 567404
methyl (3aS,4S,5R,6S,6aS)-5-hydroxy-3-methoxy-4-(2-methoxy-2-oxoethyl)-6,6a-dimethyl-3,3a,4,5-tetrahydro-1H-cyclopenta[c]furan-6-carboxylate
CID 11638262
5-Hydroxy-4-(oxan-2-yloxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12774756
(3aR,4R,5R,6aS)-4-(dimethoxymethyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 12893781

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate?
The IUPAC name of methyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate (CID 101055807) is methyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate.
What is the SMILES notation for methyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate?
The canonical SMILES for methyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate is COC(=O)[C@@H]1[C@@H]2C(=O)O[C@@H](OC)[C@@H]2C[C@@H]1O.
What is the InChIKey of methyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate?
The InChIKey is AZAQJBRMGUMOLO-DJBGLHMESA-N. The full InChI is InChI=1S/C10H14O6/c1-14-8(12)7-5(11)3-4-6(7)9(13)16-10(4)15-2/h4-7,10-11H,3H2,1-2H3/t4-,5+,6-,7+,10-/m1/s1.
What are the key properties of methyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate?
methyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate has a molecular weight of 230.22 g/mol, XLogP of -0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aR,4R,5S,6aR)-5-hydroxy-1-methoxy-3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-4-carboxylate is sourced from PubChem (CID 101055807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).