1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one

C23H40N2O5 — CID 73440981

IUPAC1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one
SMILESCO[C@@H]1[C@H](O)CC[C@]2(O)CN(CCCN3CCCC3=O)[C@](C)([C@H](O)CC=C(C)C)[C@@H]12
InChIInChI=1S/C23H40N2O5/c1-16(2)8-9-18(27)22(3)21-20(30-4)17(26)10-11-23(21,29)15-25(22)14-6-13-24-12-5-7-19(24)28/h8,17-18,20-21,26-27,29H,5-7,9-15H2,1-4H3/t17-,18-,20-,21-,22-,23+/m1/s1
InChIKeyBPQLYSLLQFJERS-ZOGCLFRTSA-N
MW424.58 g/mol
LogP1.31
Rot. Bonds8

About 1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one

1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one (PubChem CID 73440981) has the molecular formula C23H40N2O5 and a molecular weight of 424.58 g/mol. Its IUPAC name is 1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one
PubChem CID73440981
Molecular FormulaC23H40N2O5
Molecular Weight424.58 g/mol
Exact Mass424.29
IUPAC Name1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one
SMILESCO[C@@H]1[C@H](O)CC[C@]2(O)CN(CCCN3CCCC3=O)[C@](C)([C@H](O)CC=C(C)C)[C@@H]12
InChIInChI=1S/C23H40N2O5/c1-16(2)8-9-18(27)22(3)21-20(30-4)17(26)10-11-23(21,29)15-25(22)14-6-13-24-12-5-7-19(24)28/h8,17-18,20-21,26-27,29H,5-7,9-15H2,1-4H3/t17-,18-,20-,21-,22-,23+/m1/s1
InChIKeyBPQLYSLLQFJERS-ZOGCLFRTSA-N
XLogP1.31
TPSA93.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one (CID 73440981) is 1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one is CO[C@@H]1[C@H](O)CC[C@]2(O)CN(CCCN3CCCC3=O)[C@](C)([C@H](O)CC=C(C)C)[C@@H]12.
What is the InChIKey of 1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one?
The InChIKey is BPQLYSLLQFJERS-ZOGCLFRTSA-N. The full InChI is InChI=1S/C23H40N2O5/c1-16(2)8-9-18(27)22(3)21-20(30-4)17(26)10-11-23(21,29)15-25(22)14-6-13-24-12-5-7-19(24)28/h8,17-18,20-21,26-27,29H,5-7,9-15H2,1-4H3/t17-,18-,20-,21-,22-,23+/m1/s1.
What are the key properties of 1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one?
1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one has a molecular weight of 424.58 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S,3aS,4S,5R,7aR)-5,7a-dihydroxy-3-[(1R)-1-hydroxy-4-methylpent-3-enyl]-4-methoxy-3-methyl-1,3a,4,5,6,7-hexahydroisoindol-2-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 73440981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).