7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal

C22H31ClO3 — CID 91204999

IUPAC7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal
SMILESO=CCCCCCC[C@H]1[C@@H](O)CC[C@@H]1C=C[C@@H](O)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H31ClO3/c23-19-11-7-17(8-12-19)16-20(25)13-9-18-10-14-22(26)21(18)6-4-2-1-3-5-15-24/h7-9,11-13,15,18,20-22,25-26H,1-6,10,14,16H2/t18-,20+,21+,22-/m0/s1
InChIKeyJTRIVFIFDHXPQC-PDGJWGCVSA-N
MW378.94 g/mol
LogP4.73
Rot. Bonds11

About 7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal

7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal (PubChem CID 91204999) has the molecular formula C22H31ClO3 and a molecular weight of 378.94 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal.

Molecular Properties

Compound Name7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal
PubChem CID91204999
Molecular FormulaC22H31ClO3
Molecular Weight378.94 g/mol
Exact Mass378.20
IUPAC Name7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal
SMILESO=CCCCCCC[C@H]1[C@@H](O)CC[C@@H]1C=C[C@@H](O)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H31ClO3/c23-19-11-7-17(8-12-19)16-20(25)13-9-18-10-14-22(26)21(18)6-4-2-1-3-5-15-24/h7-9,11-13,15,18,20-22,25-26H,1-6,10,14,16H2/t18-,20+,21+,22-/m0/s1
InChIKeyJTRIVFIFDHXPQC-PDGJWGCVSA-N
XLogP4.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.94
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal?
The IUPAC name of 7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal (CID 91204999) is 7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal.
What is the SMILES notation for 7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal?
The canonical SMILES for 7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal is O=CCCCCCC[C@H]1[C@@H](O)CC[C@@H]1C=C[C@@H](O)Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal?
The InChIKey is JTRIVFIFDHXPQC-PDGJWGCVSA-N. The full InChI is InChI=1S/C22H31ClO3/c23-19-11-7-17(8-12-19)16-20(25)13-9-18-10-14-22(26)21(18)6-4-2-1-3-5-15-24/h7-9,11-13,15,18,20-22,25-26H,1-6,10,14,16H2/t18-,20+,21+,22-/m0/s1.
What are the key properties of 7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal?
7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal has a molecular weight of 378.94 g/mol, XLogP of 4.73, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,5S)-2-[(3S)-4-(4-chlorophenyl)-3-hydroxybut-1-enyl]-5-hydroxycyclopentyl]heptanal is sourced from PubChem (CID 91204999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).