[(3S,3aR,4R,5R,6R,7aS)-6-[(4S,4aS,5R)-4,8-dihydroxy-4,5-dimethyl-1-oxo-3,4a-dihydroisochromen-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate

C33H40O12 — CID 162882243

About [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,4aS,5R)-4,8-dihydroxy-4,5-dimethyl-1-oxo-3,4a-dihydroisochromen-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate

[(3S,3aR,4R,5R,6R,7aS)-6-[(4S,4aS,5R)-4,8-dihydroxy-4,5-dimethyl-1-oxo-3,4a-dihydroisochromen-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate (PubChem CID 162882243) has the molecular formula C33H40O12 and a molecular weight of 628.67 g/mol. Its IUPAC name is [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,4aS,5R)-4,8-dihydroxy-4,5-dimethyl-1-oxo-3,4a-dihydroisochromen-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate.

Molecular Properties

• Compound Name: [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,4aS,5R)-4,8-dihydroxy-4,5-dimethyl-1-oxo-3,4a-dihydroisochromen-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
• PubChem CID: 162882243
• Molecular Formula: C33H40O12
• Molecular Weight: 628.67 g/mol
• Exact Mass: 628.25
• IUPAC Name: [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,4aS,5R)-4,8-dihydroxy-4,5-dimethyl-1-oxo-3,4a-dihydroisochromen-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate
• SMILES: C=C1[C@@H]([C@@]2(C)C=CC(O)=C3C(=O)OC[C@@](C)(O)[C@H]32)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O
• InChI: InChI=1S/C33H40O12/c1-7-16(2)24(37)29(39)45-27-25(44-15-34)23(30(4)10-8-20(35)22-26(30)31(5,40)14-43-28(22)38)17(3)33(41)21(36)12-19(32(27,33)6)18-9-11-42-13-18/h8-11,13,15-16,19,23-27,35,37,40-41H,3,7,12,14H2,1-2,4-6H3/t16-,19+,23-,24-,25-,26-,27+,30-,31-,32-,33-/m1/s1
• InChIKey: YHBLQPSWPFDYBU-FKISOZNISA-N
• XLogP: 2.43
• TPSA: 190.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.67
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,4aS,5R)-4,8-dihydroxy-4,5-dimethyl-1-oxo-3,4a-dihydroisochromen-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate?

The IUPAC name of [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,4aS,5R)-4,8-dihydroxy-4,5-dimethyl-1-oxo-3,4a-dihydroisochromen-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate (CID 162882243) is [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,4aS,5R)-4,8-dihydroxy-4,5-dimethyl-1-oxo-3,4a-dihydroisochromen-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate.

What is the SMILES notation for [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,4aS,5R)-4,8-dihydroxy-4,5-dimethyl-1-oxo-3,4a-dihydroisochromen-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate?

The canonical SMILES for [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,4aS,5R)-4,8-dihydroxy-4,5-dimethyl-1-oxo-3,4a-dihydroisochromen-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate is C=C1[C@@H]([C@@]2(C)C=CC(O)=C3C(=O)OC[C@@](C)(O)[C@H]32)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O.

What is the InChIKey of [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,4aS,5R)-4,8-dihydroxy-4,5-dimethyl-1-oxo-3,4a-dihydroisochromen-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate?

The InChIKey is YHBLQPSWPFDYBU-FKISOZNISA-N. The full InChI is InChI=1S/C33H40O12/c1-7-16(2)24(37)29(39)45-27-25(44-15-34)23(30(4)10-8-20(35)22-26(30)31(5,40)14-43-28(22)38)17(3)33(41)21(36)12-19(32(27,33)6)18-9-11-42-13-18/h8-11,13,15-16,19,23-27,35,37,40-41H,3,7,12,14H2,1-2,4-6H3/t16-,19+,23-,24-,25-,26-,27+,30-,31-,32-,33-/m1/s1.

What are the key properties of [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,4aS,5R)-4,8-dihydroxy-4,5-dimethyl-1-oxo-3,4a-dihydroisochromen-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate?

[(3S,3aR,4R,5R,6R,7aS)-6-[(4S,4aS,5R)-4,8-dihydroxy-4,5-dimethyl-1-oxo-3,4a-dihydroisochromen-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate has a molecular weight of 628.67 g/mol, XLogP of 2.43, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,4R,5R,6R,7aS)-6-[(4S,4aS,5R)-4,8-dihydroxy-4,5-dimethyl-1-oxo-3,4a-dihydroisochromen-5-yl]-5-formyloxy-3-(furan-3-yl)-7a-hydroxy-3a-methyl-7-methylidene-1-oxo-3,4,5,6-tetrahydro-2H-inden-4-yl] (2R,3R)-2-hydroxy-3-methylpentanoate is sourced from PubChem (CID 162882243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).