(3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C33H41NO7 — CID 23918331

IUPAC(3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC/C(=C\c1ccc(CO)o1)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C33H41NO7/c1-21(16-25-13-14-26(18-35)41-25)12-15-29(37)30-22(20-40-24-10-6-3-7-11-24)17-27-31(28(30)19-36)33(39)34(32(27)38)23-8-4-2-5-9-23/h3,6-7,10-11,13-14,16,23,27-29,31,35-37H,2,4-5,8-9,12,15,17-20H2,1H3/b21-16+/t27-,28+,29-,31-/m1/s1
InChIKeyLZIUEZBWBKMLSU-XPYNYZPVSA-N
MW563.69 g/mol
LogP4.64
Rot. Bonds11

About (3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23918331) has the molecular formula C33H41NO7 and a molecular weight of 563.69 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23918331
Molecular FormulaC33H41NO7
Molecular Weight563.69 g/mol
Exact Mass563.29
IUPAC Name(3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC/C(=C\c1ccc(CO)o1)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C33H41NO7/c1-21(16-25-13-14-26(18-35)41-25)12-15-29(37)30-22(20-40-24-10-6-3-7-11-24)17-27-31(28(30)19-36)33(39)34(32(27)38)23-8-4-2-5-9-23/h3,6-7,10-11,13-14,16,23,27-29,31,35-37H,2,4-5,8-9,12,15,17-20H2,1H3/b21-16+/t27-,28+,29-,31-/m1/s1
InChIKeyLZIUEZBWBKMLSU-XPYNYZPVSA-N
XLogP4.64
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.69
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23918331) is (3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C/C(=C\c1ccc(CO)o1)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of (3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LZIUEZBWBKMLSU-XPYNYZPVSA-N. The full InChI is InChI=1S/C33H41NO7/c1-21(16-25-13-14-26(18-35)41-25)12-15-29(37)30-22(20-40-24-10-6-3-7-11-24)17-27-31(28(30)19-36)33(39)34(32(27)38)23-8-4-2-5-9-23/h3,6-7,10-11,13-14,16,23,27-29,31,35-37H,2,4-5,8-9,12,15,17-20H2,1H3/b21-16+/t27-,28+,29-,31-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 563.69 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-cyclohexyl-5-[(E,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23918331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).