(1R,4aR,5S,6R,7S,8R,8aR)-7,8-dihydroxy-6-[(3R,5R)-5-hydroxy-3-(2-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)-2-methylcyclopenten-1-yl]-5-(2-methoxy-2-oxoethyl)-1,4a,6-trimethyl-4-oxo-5,7,8,8a-tetrahydronaphthalene-1-carboxylic acid

C27H35NO10 — CID 102142738

About (1R,4aR,5S,6R,7S,8R,8aR)-7,8-dihydroxy-6-[(3R,5R)-5-hydroxy-3-(2-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)-2-methylcyclopenten-1-yl]-5-(2-methoxy-2-oxoethyl)-1,4a,6-trimethyl-4-oxo-5,7,8,8a-tetrahydronaphthalene-1-carboxylic acid

(1R,4aR,5S,6R,7S,8R,8aR)-7,8-dihydroxy-6-[(3R,5R)-5-hydroxy-3-(2-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)-2-methylcyclopenten-1-yl]-5-(2-methoxy-2-oxoethyl)-1,4a,6-trimethyl-4-oxo-5,7,8,8a-tetrahydronaphthalene-1-carboxylic acid (PubChem CID 102142738) has the molecular formula C27H35NO10 and a molecular weight of 533.57 g/mol. Its IUPAC name is (1R,4aR,5S,6R,7S,8R,8aR)-7,8-dihydroxy-6-[(3R,5R)-5-hydroxy-3-(2-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)-2-methylcyclopenten-1-yl]-5-(2-methoxy-2-oxoethyl)-1,4a,6-trimethyl-4-oxo-5,7,8,8a-tetrahydronaphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4aR,5S,6R,7S,8R,8aR)-7,8-dihydroxy-6-[(3R,5R)-5-hydroxy-3-(2-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)-2-methylcyclopenten-1-yl]-5-(2-methoxy-2-oxoethyl)-1,4a,6-trimethyl-4-oxo-5,7,8,8a-tetrahydronaphthalene-1-carboxylic acid
• PubChem CID: 102142738
• Molecular Formula: C27H35NO10
• Molecular Weight: 533.57 g/mol
• Exact Mass: 533.23
• IUPAC Name: (1R,4aR,5S,6R,7S,8R,8aR)-7,8-dihydroxy-6-[(3R,5R)-5-hydroxy-3-(2-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)-2-methylcyclopenten-1-yl]-5-(2-methoxy-2-oxoethyl)-1,4a,6-trimethyl-4-oxo-5,7,8,8a-tetrahydronaphthalene-1-carboxylic acid
• SMILES: COC(=O)C[C@H]1[C@](C)(C2=C(C)[C@H](C3=CC(=O)NC3O)C[C@H]2O)[C@H](O)[C@H](O)[C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)O
• InChI: InChI=1S/C27H35NO10/c1-11-12(13-9-17(31)28-23(13)35)8-14(29)19(11)27(4)15(10-18(32)38-5)26(3)16(30)6-7-25(2,24(36)37)21(26)20(33)22(27)34/h6-7,9,12,14-15,20-23,29,33-35H,8,10H2,1-5H3,(H,28,31)(H,36,37)/t12-,14-,15-,20-,21+,22-,23?,25-,26+,27-/m1/s1
• InChIKey: UJDFWXUDJOLDPM-KRBIXJRYSA-N
• XLogP: -0.17
• TPSA: 190.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.57
LogP ≤ 5	-0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,5S,6R,7S,8R,8aR)-7,8-dihydroxy-6-[(3R,5R)-5-hydroxy-3-(2-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)-2-methylcyclopenten-1-yl]-5-(2-methoxy-2-oxoethyl)-1,4a,6-trimethyl-4-oxo-5,7,8,8a-tetrahydronaphthalene-1-carboxylic acid?

The IUPAC name of (1R,4aR,5S,6R,7S,8R,8aR)-7,8-dihydroxy-6-[(3R,5R)-5-hydroxy-3-(2-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)-2-methylcyclopenten-1-yl]-5-(2-methoxy-2-oxoethyl)-1,4a,6-trimethyl-4-oxo-5,7,8,8a-tetrahydronaphthalene-1-carboxylic acid (CID 102142738) is (1R,4aR,5S,6R,7S,8R,8aR)-7,8-dihydroxy-6-[(3R,5R)-5-hydroxy-3-(2-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)-2-methylcyclopenten-1-yl]-5-(2-methoxy-2-oxoethyl)-1,4a,6-trimethyl-4-oxo-5,7,8,8a-tetrahydronaphthalene-1-carboxylic acid.

What is the SMILES notation for (1R,4aR,5S,6R,7S,8R,8aR)-7,8-dihydroxy-6-[(3R,5R)-5-hydroxy-3-(2-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)-2-methylcyclopenten-1-yl]-5-(2-methoxy-2-oxoethyl)-1,4a,6-trimethyl-4-oxo-5,7,8,8a-tetrahydronaphthalene-1-carboxylic acid?

The canonical SMILES for (1R,4aR,5S,6R,7S,8R,8aR)-7,8-dihydroxy-6-[(3R,5R)-5-hydroxy-3-(2-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)-2-methylcyclopenten-1-yl]-5-(2-methoxy-2-oxoethyl)-1,4a,6-trimethyl-4-oxo-5,7,8,8a-tetrahydronaphthalene-1-carboxylic acid is COC(=O)C[C@H]1[C@](C)(C2=C(C)[C@H](C3=CC(=O)NC3O)C[C@H]2O)[C@H](O)[C@H](O)[C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)O.

What is the InChIKey of (1R,4aR,5S,6R,7S,8R,8aR)-7,8-dihydroxy-6-[(3R,5R)-5-hydroxy-3-(2-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)-2-methylcyclopenten-1-yl]-5-(2-methoxy-2-oxoethyl)-1,4a,6-trimethyl-4-oxo-5,7,8,8a-tetrahydronaphthalene-1-carboxylic acid?

The InChIKey is UJDFWXUDJOLDPM-KRBIXJRYSA-N. The full InChI is InChI=1S/C27H35NO10/c1-11-12(13-9-17(31)28-23(13)35)8-14(29)19(11)27(4)15(10-18(32)38-5)26(3)16(30)6-7-25(2,24(36)37)21(26)20(33)22(27)34/h6-7,9,12,14-15,20-23,29,33-35H,8,10H2,1-5H3,(H,28,31)(H,36,37)/t12-,14-,15-,20-,21+,22-,23?,25-,26+,27-/m1/s1.

What are the key properties of (1R,4aR,5S,6R,7S,8R,8aR)-7,8-dihydroxy-6-[(3R,5R)-5-hydroxy-3-(2-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)-2-methylcyclopenten-1-yl]-5-(2-methoxy-2-oxoethyl)-1,4a,6-trimethyl-4-oxo-5,7,8,8a-tetrahydronaphthalene-1-carboxylic acid?

(1R,4aR,5S,6R,7S,8R,8aR)-7,8-dihydroxy-6-[(3R,5R)-5-hydroxy-3-(2-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)-2-methylcyclopenten-1-yl]-5-(2-methoxy-2-oxoethyl)-1,4a,6-trimethyl-4-oxo-5,7,8,8a-tetrahydronaphthalene-1-carboxylic acid has a molecular weight of 533.57 g/mol, XLogP of -0.17, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4aR,5S,6R,7S,8R,8aR)-7,8-dihydroxy-6-[(3R,5R)-5-hydroxy-3-(2-hydroxy-5-oxo-1,2-dihydropyrrol-3-yl)-2-methylcyclopenten-1-yl]-5-(2-methoxy-2-oxoethyl)-1,4a,6-trimethyl-4-oxo-5,7,8,8a-tetrahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 102142738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).