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

C13H20O7 — CID 102457424

IUPACmethyl (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
SMILESCOC(=O)[C@]1(O)[C@H]2[C@H](OC)OC(=O)[C@H]2[C@@H](C(C)C)[C@H]1O
InChIInChI=1S/C13H20O7/c1-5(2)6-7-8(11(18-3)20-10(7)15)13(17,9(6)14)12(16)19-4/h5-9,11,14,17H,1-4H3/t6-,7+,8-,9-,11-,13+/m1/s1
InChIKeyTVPMDUZJPQFIEC-VVFQUIKGSA-N
MW288.30 g/mol
LogP-0.70
Rot. Bonds3

About 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

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 (PubChem CID 102457424) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID102457424
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Namemethyl (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
SMILESCOC(=O)[C@]1(O)[C@H]2[C@H](OC)OC(=O)[C@H]2[C@@H](C(C)C)[C@H]1O
InChIInChI=1S/C13H20O7/c1-5(2)6-7-8(11(18-3)20-10(7)15)13(17,9(6)14)12(16)19-4/h5-9,11,14,17H,1-4H3/t6-,7+,8-,9-,11-,13+/m1/s1
InChIKeyTVPMDUZJPQFIEC-VVFQUIKGSA-N
XLogP-0.70
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

Bilobalide
CID 73581
Ginkgolide A
CID 9909368
Npc169089
CID 65243
Ginkgolide C
CID 9867869
(-)-Bilobalide
CID 11875005
Ginkgolide B
CID 11973122
ginkgolide-B
CID 6324617
Ginkgolide J
CID 11154476
Npc177518
CID 115221
Npc328180
CID 12308750
Ginkgolid A
CID 21725806
(1R,3R,6R,8S,10R,12R,13S,16S,17R)-8-tert-butyl-6,12,17-trihydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0(1,11).0(3,7).0(7,11).0(13,17)]nonadecane-5,15,18-trione
CID 6917929

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@]1(O)[C@H]2[C@H](OC)OC(=O)[C@H]2[C@@H](C(C)C)[C@H]1O.
What is the InChIKey of 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?
The InChIKey is TVPMDUZJPQFIEC-VVFQUIKGSA-N. The full InChI is InChI=1S/C13H20O7/c1-5(2)6-7-8(11(18-3)20-10(7)15)13(17,9(6)14)12(16)19-4/h5-9,11,14,17H,1-4H3/t6-,7+,8-,9-,11-,13+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 288.30 g/mol, XLogP of -0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102457424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).