2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide

C27H31NO3 — CID 21038077

IUPAC2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
SMILESCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(Cc4ccccc4C(N)=O)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C27H31NO3/c1-17-5-4-6-18(11-17)14-22(29)9-10-24-25-15-19(13-21(25)16-26(24)30)12-20-7-2-3-8-23(20)27(28)31/h2-11,13,21-22,24-26,29-30H,12,14-16H2,1H3,(H2,28,31)/b10-9+/t21-,22+,24+,25-,26+/m0/s1
InChIKeyYXRUKDRBIHVTHY-GIEOJNIJSA-N
MW417.55 g/mol
LogP3.74
Rot. Bonds7

About 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide

2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide (PubChem CID 21038077) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
PubChem CID21038077
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
SMILESCc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(Cc4ccccc4C(N)=O)=C[C@H]3C[C@H]2O)c1
InChIInChI=1S/C27H31NO3/c1-17-5-4-6-18(11-17)14-22(29)9-10-24-25-15-19(13-21(25)16-26(24)30)12-20-7-2-3-8-23(20)27(28)31/h2-11,13,21-22,24-26,29-30H,12,14-16H2,1H3,(H2,28,31)/b10-9+/t21-,22+,24+,25-,26+/m0/s1
InChIKeyYXRUKDRBIHVTHY-GIEOJNIJSA-N
XLogP3.74
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
The IUPAC name of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide (CID 21038077) is 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide is Cc1cccc(C[C@H](O)/C=C/[C@@H]2[C@H]3CC(Cc4ccccc4C(N)=O)=C[C@H]3C[C@H]2O)c1.
What is the InChIKey of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
The InChIKey is YXRUKDRBIHVTHY-GIEOJNIJSA-N. The full InChI is InChI=1S/C27H31NO3/c1-17-5-4-6-18(11-17)14-22(29)9-10-24-25-15-19(13-21(25)16-26(24)30)12-20-7-2-3-8-23(20)27(28)31/h2-11,13,21-22,24-26,29-30H,12,14-16H2,1H3,(H2,28,31)/b10-9+/t21-,22+,24+,25-,26+/m0/s1.
What are the key properties of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide has a molecular weight of 417.55 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S)-3-hydroxy-4-(3-methylphenyl)but-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide is sourced from PubChem (CID 21038077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).