methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

C26H26O13 — CID 44559438

IUPACmethyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-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]1C=C[C@@]21C=C(C(=O)c2ccc(O)cc2)C(=O)O1
InChIInChI=1S/C26H26O13/c1-35-22(33)15-10-36-24(38-25-21(32)20(31)19(30)16(9-27)37-25)17-13(15)6-7-26(17)8-14(23(34)39-26)18(29)11-2-4-12(28)5-3-11/h2-8,10,13,16-17,19-21,24-25,27-28,30-32H,9H2,1H3/t13-,16-,17-,19-,20+,21-,24-,25+,26-/m1/s1
InChIKeyPOWUQYYCVSQIAC-CMLHHFLRSA-N
MW546.48 g/mol
LogP-1.17
Rot. Bonds6

About methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate

methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (PubChem CID 44559438) has the molecular formula C26H26O13 and a molecular weight of 546.48 g/mol. Its IUPAC name is methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate
PubChem CID44559438
Molecular FormulaC26H26O13
Molecular Weight546.48 g/mol
Exact Mass546.14
IUPAC Namemethyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-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]1C=C[C@@]21C=C(C(=O)c2ccc(O)cc2)C(=O)O1
InChIInChI=1S/C26H26O13/c1-35-22(33)15-10-36-24(38-25-21(32)20(31)19(30)16(9-27)37-25)17-13(15)6-7-26(17)8-14(23(34)39-26)18(29)11-2-4-12(28)5-3-11/h2-8,10,13,16-17,19-21,24-25,27-28,30-32H,9H2,1H3/t13-,16-,17-,19-,20+,21-,24-,25+,26-/m1/s1
InChIKeyPOWUQYYCVSQIAC-CMLHHFLRSA-N
XLogP-1.17
TPSA198.51 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.48
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
The IUPAC name of methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (CID 44559438) is methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate.
What is the SMILES notation for methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
The canonical SMILES for methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-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]1C=C[C@@]21C=C(C(=O)c2ccc(O)cc2)C(=O)O1.
What is the InChIKey of methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
The InChIKey is POWUQYYCVSQIAC-CMLHHFLRSA-N. The full InChI is InChI=1S/C26H26O13/c1-35-22(33)15-10-36-24(38-25-21(32)20(31)19(30)16(9-27)37-25)17-13(15)6-7-26(17)8-14(23(34)39-26)18(29)11-2-4-12(28)5-3-11/h2-8,10,13,16-17,19-21,24-25,27-28,30-32H,9H2,1H3/t13-,16-,17-,19-,20+,21-,24-,25+,26-/m1/s1.
What are the key properties of methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate?
methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate has a molecular weight of 546.48 g/mol, XLogP of -1.17, 6 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,7R,7aS)-4'-(4-hydroxybenzoyl)-5'-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[4a,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-furan]-4-carboxylate is sourced from PubChem (CID 44559438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).