10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid

C32H43O3- — CID 162639685

IUPAC10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid
SMILES[CH2-][C@@H](c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1C[C@@H](CCCCCCCCCC(=O)O)[C@@H]2c1ccccc1
InChIInChI=1S/C32H43O3/c1-24(25-15-10-7-11-16-25)32-22-21-29(33)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(34)35/h7-8,10-13,15-18,24,27-29,31,33H,1-6,9,14,19-23H2,(H,34,35)/q-1/t24-,27+,28-,29+,31-,32-/m0/s1
InChIKeyKVUODSJAIVENPY-TZVBMTEUSA-N
MW475.69 g/mol
LogP7.76
Rot. Bonds13

About 10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid

10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid (PubChem CID 162639685) has the molecular formula C32H43O3- and a molecular weight of 475.69 g/mol. Its IUPAC name is 10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid.

Molecular Properties

Compound Name10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid
PubChem CID162639685
Molecular FormulaC32H43O3-
Molecular Weight475.69 g/mol
Exact Mass475.32
IUPAC Name10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid
SMILES[CH2-][C@@H](c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1C[C@@H](CCCCCCCCCC(=O)O)[C@@H]2c1ccccc1
InChIInChI=1S/C32H43O3/c1-24(25-15-10-7-11-16-25)32-22-21-29(33)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(34)35/h7-8,10-13,15-18,24,27-29,31,33H,1-6,9,14,19-23H2,(H,34,35)/q-1/t24-,27+,28-,29+,31-,32-/m0/s1
InChIKeyKVUODSJAIVENPY-TZVBMTEUSA-N
XLogP7.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.69
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid?
The IUPAC name of 10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid (CID 162639685) is 10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid.
What is the SMILES notation for 10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid?
The canonical SMILES for 10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid is [CH2-][C@@H](c1ccccc1)[C@@]12CC[C@@H](O)[C@@H]1C[C@@H](CCCCCCCCCC(=O)O)[C@@H]2c1ccccc1.
What is the InChIKey of 10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid?
The InChIKey is KVUODSJAIVENPY-TZVBMTEUSA-N. The full InChI is InChI=1S/C32H43O3/c1-24(25-15-10-7-11-16-25)32-22-21-29(33)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(34)35/h7-8,10-13,15-18,24,27-29,31,33H,1-6,9,14,19-23H2,(H,34,35)/q-1/t24-,27+,28-,29+,31-,32-/m0/s1.
What are the key properties of 10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid?
10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid has a molecular weight of 475.69 g/mol, XLogP of 7.76, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1R,2R,3aR,4R,6aR)-4-hydroxy-1-phenyl-6a-[(1S)-1-phenylethyl]-2,3,3a,4,5,6-hexahydro-1H-pentalen-2-yl]decanoic acid is sourced from PubChem (CID 162639685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).