7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(4S)-2-methyl-1,3-dioxolan-4-yl]cyclopentyl]heptanoic acid

C18H30O7 — CID 57289915

IUPAC7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(4S)-2-methyl-1,3-dioxolan-4-yl]cyclopentyl]heptanoic acid
SMILESCC(=O)O[C@H]1C[C@@H](O)[C@H]([C@H]2COC(C)O2)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C18H30O7/c1-11(19)24-15-9-14(20)18(16-10-23-12(2)25-16)13(15)7-5-3-4-6-8-17(21)22/h12-16,18,20H,3-10H2,1-2H3,(H,21,22)/t12?,13-,14+,15-,16+,18+/m0/s1
InChIKeyJJTIIBFEBGOZKL-HTBQLIEKSA-N
MW358.43 g/mol
LogP2.10
Rot. Bonds9

About 7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(4S)-2-methyl-1,3-dioxolan-4-yl]cyclopentyl]heptanoic acid

7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(4S)-2-methyl-1,3-dioxolan-4-yl]cyclopentyl]heptanoic acid (PubChem CID 57289915) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(4S)-2-methyl-1,3-dioxolan-4-yl]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(4S)-2-methyl-1,3-dioxolan-4-yl]cyclopentyl]heptanoic acid
PubChem CID57289915
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Name7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(4S)-2-methyl-1,3-dioxolan-4-yl]cyclopentyl]heptanoic acid
SMILESCC(=O)O[C@H]1C[C@@H](O)[C@H]([C@H]2COC(C)O2)[C@H]1CCCCCCC(=O)O
InChIInChI=1S/C18H30O7/c1-11(19)24-15-9-14(20)18(16-10-23-12(2)25-16)13(15)7-5-3-4-6-8-17(21)22/h12-16,18,20H,3-10H2,1-2H3,(H,21,22)/t12?,13-,14+,15-,16+,18+/m0/s1
InChIKeyJJTIIBFEBGOZKL-HTBQLIEKSA-N
XLogP2.10
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(4S)-2-methyl-1,3-dioxolan-4-yl]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(4S)-2-methyl-1,3-dioxolan-4-yl]cyclopentyl]heptanoic acid (CID 57289915) is 7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(4S)-2-methyl-1,3-dioxolan-4-yl]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(4S)-2-methyl-1,3-dioxolan-4-yl]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(4S)-2-methyl-1,3-dioxolan-4-yl]cyclopentyl]heptanoic acid is CC(=O)O[C@H]1C[C@@H](O)[C@H]([C@H]2COC(C)O2)[C@H]1CCCCCCC(=O)O.
What is the InChIKey of 7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(4S)-2-methyl-1,3-dioxolan-4-yl]cyclopentyl]heptanoic acid?
The InChIKey is JJTIIBFEBGOZKL-HTBQLIEKSA-N. The full InChI is InChI=1S/C18H30O7/c1-11(19)24-15-9-14(20)18(16-10-23-12(2)25-16)13(15)7-5-3-4-6-8-17(21)22/h12-16,18,20H,3-10H2,1-2H3,(H,21,22)/t12?,13-,14+,15-,16+,18+/m0/s1.
What are the key properties of 7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(4S)-2-methyl-1,3-dioxolan-4-yl]cyclopentyl]heptanoic acid?
7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(4S)-2-methyl-1,3-dioxolan-4-yl]cyclopentyl]heptanoic acid has a molecular weight of 358.43 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R,5S)-5-acetyloxy-3-hydroxy-2-[(4S)-2-methyl-1,3-dioxolan-4-yl]cyclopentyl]heptanoic acid is sourced from PubChem (CID 57289915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).