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

C25H35NO3 — CID 21038079

IUPAC2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(Cc3ccccc3C(N)=O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H35NO3/c1-3-4-11-25(2,29)12-7-10-21-22-15-17(14-19(22)16-23(21)27)13-18-8-5-6-9-20(18)24(26)28/h5-10,14,19,21-23,27,29H,3-4,11-13,15-16H2,1-2H3,(H2,26,28)/b10-7+/t19-,21+,22-,23+,25-/m0/s1
InChIKeyHPJOUCGZSKZMKA-VZMGFCONSA-N
MW397.56 g/mol
LogP4.16
Rot. Bonds9

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

2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide (PubChem CID 21038079) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
PubChem CID21038079
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide
SMILESCCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(Cc3ccccc3C(N)=O)=C[C@H]2C[C@H]1O
InChIInChI=1S/C25H35NO3/c1-3-4-11-25(2,29)12-7-10-21-22-15-17(14-19(22)16-23(21)27)13-18-8-5-6-9-20(18)24(26)28/h5-10,14,19,21-23,27,29H,3-4,11-13,15-16H2,1-2H3,(H2,26,28)/b10-7+/t19-,21+,22-,23+,25-/m0/s1
InChIKeyHPJOUCGZSKZMKA-VZMGFCONSA-N
XLogP4.16
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.16
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,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide (CID 21038079) is 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide is CCCC[C@](C)(O)C/C=C/[C@@H]1[C@H]2CC(Cc3ccccc3C(N)=O)=C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
The InChIKey is HPJOUCGZSKZMKA-VZMGFCONSA-N. The full InChI is InChI=1S/C25H35NO3/c1-3-4-11-25(2,29)12-7-10-21-22-15-17(14-19(22)16-23(21)27)13-18-8-5-6-9-20(18)24(26)28/h5-10,14,19,21-23,27,29H,3-4,11-13,15-16H2,1-2H3,(H2,26,28)/b10-7+/t19-,21+,22-,23+,25-/m0/s1.
What are the key properties of 2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide?
2-[[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide has a molecular weight of 397.56 g/mol, XLogP of 4.16, 9 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,4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]methyl]benzamide is sourced from PubChem (CID 21038079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).