(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C29H31IN2O9 — CID 23805518

IUPAC(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cc(/C=C(\C)CC[C@@H](O)C2=C(CO)C[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@H]2CO)cc(I)c1O
InChIInChI=1S/C29H31IN2O9/c1-15(8-16-9-22(30)27(36)24(10-16)41-2)6-7-23(35)25-17(13-33)11-20-26(21(25)14-34)29(38)31(28(20)37)18-4-3-5-19(12-18)32(39)40/h3-5,8-10,12,20-21,23,26,33-36H,6-7,11,13-14H2,1-2H3/b15-8+/t20-,21+,23-,26-/m1/s1
InChIKeyFPPVWLBNFQYFNX-AGVRHZOESA-N
MW678.48 g/mol
LogP3.56
Rot. Bonds10

About (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23805518) has the molecular formula C29H31IN2O9 and a molecular weight of 678.48 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23805518
Molecular FormulaC29H31IN2O9
Molecular Weight678.48 g/mol
Exact Mass678.11
IUPAC Name(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1cc(/C=C(\C)CC[C@@H](O)C2=C(CO)C[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@H]2CO)cc(I)c1O
InChIInChI=1S/C29H31IN2O9/c1-15(8-16-9-22(30)27(36)24(10-16)41-2)6-7-23(35)25-17(13-33)11-20-26(21(25)14-34)29(38)31(28(20)37)18-4-3-5-19(12-18)32(39)40/h3-5,8-10,12,20-21,23,26,33-36H,6-7,11,13-14H2,1-2H3/b15-8+/t20-,21+,23-,26-/m1/s1
InChIKeyFPPVWLBNFQYFNX-AGVRHZOESA-N
XLogP3.56
TPSA170.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.48
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23805518) is (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1cc(/C=C(\C)CC[C@@H](O)C2=C(CO)C[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)[C@H]3[C@H]2CO)cc(I)c1O.
What is the InChIKey of (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FPPVWLBNFQYFNX-AGVRHZOESA-N. The full InChI is InChI=1S/C29H31IN2O9/c1-15(8-16-9-22(30)27(36)24(10-16)41-2)6-7-23(35)25-17(13-33)11-20-26(21(25)14-34)29(38)31(28(20)37)18-4-3-5-19(12-18)32(39)40/h3-5,8-10,12,20-21,23,26,33-36H,6-7,11,13-14H2,1-2H3/b15-8+/t20-,21+,23-,26-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 678.48 g/mol, XLogP of 3.56, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxy-3-iodo-5-methoxyphenyl)-4-methylpent-4-enyl]-4,6-bis(hydroxymethyl)-2-(3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23805518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).