(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one

C33H41N3O5 — CID 118122666

IUPAC(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one
SMILESC=C1C(N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2ccc3c(c2)ncn3C)OC1=O
InChIInChI=1S/C33H41N3O5/c1-21-25(7-6-23-17-24(41-31(23)39)15-22-5-8-27-26(16-22)34-20-35(27)4)32(2)10-9-30(38)33(3,19-37)29(32)18-28(21)36-11-13-40-14-12-36/h5-8,15-17,20,25,28-30,37-38H,1,9-14,18-19H2,2-4H3/b7-6+,24-15+/t25?,28?,29?,30-,32-,33+/m1/s1
InChIKeyBFTXEUTZBBODSI-JBVSOTNRSA-N
MW559.71 g/mol
LogP4.01
Rot. Bonds5

About (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one

(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one (PubChem CID 118122666) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one.

Molecular Properties

Compound Name(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one
PubChem CID118122666
Molecular FormulaC33H41N3O5
Molecular Weight559.71 g/mol
Exact Mass559.30
IUPAC Name(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one
SMILESC=C1C(N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2ccc3c(c2)ncn3C)OC1=O
InChIInChI=1S/C33H41N3O5/c1-21-25(7-6-23-17-24(41-31(23)39)15-22-5-8-27-26(16-22)34-20-35(27)4)32(2)10-9-30(38)33(3,19-37)29(32)18-28(21)36-11-13-40-14-12-36/h5-8,15-17,20,25,28-30,37-38H,1,9-14,18-19H2,2-4H3/b7-6+,24-15+/t25?,28?,29?,30-,32-,33+/m1/s1
InChIKeyBFTXEUTZBBODSI-JBVSOTNRSA-N
XLogP4.01
TPSA97.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one?
The IUPAC name of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one (CID 118122666) is (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one.
What is the SMILES notation for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one?
The canonical SMILES for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one is C=C1C(N2CCOCC2)CC2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)C1/C=C/C1=C/C(=C\c2ccc3c(c2)ncn3C)OC1=O.
What is the InChIKey of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one?
The InChIKey is BFTXEUTZBBODSI-JBVSOTNRSA-N. The full InChI is InChI=1S/C33H41N3O5/c1-21-25(7-6-23-17-24(41-31(23)39)15-22-5-8-27-26(16-22)34-20-35(27)4)32(2)10-9-30(38)33(3,19-37)29(32)18-28(21)36-11-13-40-14-12-36/h5-8,15-17,20,25,28-30,37-38H,1,9-14,18-19H2,2-4H3/b7-6+,24-15+/t25?,28?,29?,30-,32-,33+/m1/s1.
What are the key properties of (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one?
(5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one has a molecular weight of 559.71 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(E)-2-[(5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3-morpholin-4-yl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl]-5-[(1-methylbenzimidazol-5-yl)methylidene]furan-2-one is sourced from PubChem (CID 118122666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).