7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid

C26H36O5 — CID 70853038

IUPAC7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid
SMILESCc1ccc2cc(C(O)CCC3[C@H](O)C[C@H](O)[C@@H]3CCCCCCC(=O)O)ccc2c1
InChIInChI=1S/C26H36O5/c1-17-8-9-19-15-20(11-10-18(19)14-17)23(27)13-12-22-21(24(28)16-25(22)29)6-4-2-3-5-7-26(30)31/h8-11,14-15,21-25,27-29H,2-7,12-13,16H2,1H3,(H,30,31)/t21-,22?,23?,24+,25-/m1/s1
InChIKeyFIDHWXAJCRMXOD-QUFPEAKPSA-N
MW428.57 g/mol
LogP4.74
Rot. Bonds11

About 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid

7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid (PubChem CID 70853038) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid
PubChem CID70853038
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid
SMILESCc1ccc2cc(C(O)CCC3[C@H](O)C[C@H](O)[C@@H]3CCCCCCC(=O)O)ccc2c1
InChIInChI=1S/C26H36O5/c1-17-8-9-19-15-20(11-10-18(19)14-17)23(27)13-12-22-21(24(28)16-25(22)29)6-4-2-3-5-7-26(30)31/h8-11,14-15,21-25,27-29H,2-7,12-13,16H2,1H3,(H,30,31)/t21-,22?,23?,24+,25-/m1/s1
InChIKeyFIDHWXAJCRMXOD-QUFPEAKPSA-N
XLogP4.74
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid (CID 70853038) is 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid is Cc1ccc2cc(C(O)CCC3[C@H](O)C[C@H](O)[C@@H]3CCCCCCC(=O)O)ccc2c1.
What is the InChIKey of 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid?
The InChIKey is FIDHWXAJCRMXOD-QUFPEAKPSA-N. The full InChI is InChI=1S/C26H36O5/c1-17-8-9-19-15-20(11-10-18(19)14-17)23(27)13-12-22-21(24(28)16-25(22)29)6-4-2-3-5-7-26(30)31/h8-11,14-15,21-25,27-29H,2-7,12-13,16H2,1H3,(H,30,31)/t21-,22?,23?,24+,25-/m1/s1.
What are the key properties of 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid?
7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid has a molecular weight of 428.57 g/mol, XLogP of 4.74, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 70853038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).