methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

C17H26O12 — CID 6324826

IUPACmethyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)[C@@H](O)[C@H](O)[C@H]12
InChIInChI=1S/C17H26O12/c1-26-15(25)6-4-27-16(9-5(2-18)10(20)12(22)8(6)9)29-17-14(24)13(23)11(21)7(3-19)28-17/h4-5,7-14,16-24H,2-3H2,1H3/t5-,7-,8-,9-,10-,11-,12-,13+,14-,16+,17+/m1/s1
InChIKeyJDBBFQGXBSMMHP-WQKXBZLFSA-N
MW422.38 g/mol
LogP-4.21
Rot. Bonds5

About methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 6324826) has the molecular formula C17H26O12 and a molecular weight of 422.38 g/mol. Its IUPAC name is methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID6324826
Molecular FormulaC17H26O12
Molecular Weight422.38 g/mol
Exact Mass422.14
IUPAC Namemethyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)[C@@H](O)[C@H](O)[C@H]12
InChIInChI=1S/C17H26O12/c1-26-15(25)6-4-27-16(9-5(2-18)10(20)12(22)8(6)9)29-17-14(24)13(23)11(21)7(3-19)28-17/h4-5,7-14,16-24H,2-3H2,1H3/t5-,7-,8-,9-,10-,11-,12-,13+,14-,16+,17+/m1/s1
InChIKeyJDBBFQGXBSMMHP-WQKXBZLFSA-N
XLogP-4.21
TPSA195.60 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500422.38
LogP ≤ 5-4.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (CID 6324826) is methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](CO)[C@@H](O)[C@H](O)[C@H]12.
What is the InChIKey of methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is JDBBFQGXBSMMHP-WQKXBZLFSA-N. The full InChI is InChI=1S/C17H26O12/c1-26-15(25)6-4-27-16(9-5(2-18)10(20)12(22)8(6)9)29-17-14(24)13(23)11(21)7(3-19)28-17/h4-5,7-14,16-24H,2-3H2,1H3/t5-,7-,8-,9-,10-,11-,12-,13+,14-,16+,17+/m1/s1.
What are the key properties of methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate?
methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 422.38 g/mol, XLogP of -4.21, 5 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,5R,6R,7S,7aS)-5,6-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 6324826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).