3-hydroxy-3-[(3R)-1-phenylhexan-3-yl]oxycarbonylpentanedioic acid

C18H24O7 — CID 90141805

IUPAC3-hydroxy-3-[(3R)-1-phenylhexan-3-yl]oxycarbonylpentanedioic acid
SMILESCCC[C@H](CCc1ccccc1)OC(=O)C(O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C18H24O7/c1-2-6-14(10-9-13-7-4-3-5-8-13)25-17(23)18(24,11-15(19)20)12-16(21)22/h3-5,7-8,14,24H,2,6,9-12H2,1H3,(H,19,20)(H,21,22)/t14-/m1/s1
InChIKeyIGVMEHCEWOUMDY-CQSZACIVSA-N
MW352.38 g/mol
LogP2.01
Rot. Bonds11

About 3-hydroxy-3-[(3R)-1-phenylhexan-3-yl]oxycarbonylpentanedioic acid

3-hydroxy-3-[(3R)-1-phenylhexan-3-yl]oxycarbonylpentanedioic acid (PubChem CID 90141805) has the molecular formula C18H24O7 and a molecular weight of 352.38 g/mol. Its IUPAC name is 3-hydroxy-3-[(3R)-1-phenylhexan-3-yl]oxycarbonylpentanedioic acid.

Molecular Properties

Compound Name3-hydroxy-3-[(3R)-1-phenylhexan-3-yl]oxycarbonylpentanedioic acid
PubChem CID90141805
Molecular FormulaC18H24O7
Molecular Weight352.38 g/mol
Exact Mass352.15
IUPAC Name3-hydroxy-3-[(3R)-1-phenylhexan-3-yl]oxycarbonylpentanedioic acid
SMILESCCC[C@H](CCc1ccccc1)OC(=O)C(O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C18H24O7/c1-2-6-14(10-9-13-7-4-3-5-8-13)25-17(23)18(24,11-15(19)20)12-16(21)22/h3-5,7-8,14,24H,2,6,9-12H2,1H3,(H,19,20)(H,21,22)/t14-/m1/s1
InChIKeyIGVMEHCEWOUMDY-CQSZACIVSA-N
XLogP2.01
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[(3R)-1-phenylhexan-3-yl]oxycarbonylpentanedioic acid?
The IUPAC name of 3-hydroxy-3-[(3R)-1-phenylhexan-3-yl]oxycarbonylpentanedioic acid (CID 90141805) is 3-hydroxy-3-[(3R)-1-phenylhexan-3-yl]oxycarbonylpentanedioic acid.
What is the SMILES notation for 3-hydroxy-3-[(3R)-1-phenylhexan-3-yl]oxycarbonylpentanedioic acid?
The canonical SMILES for 3-hydroxy-3-[(3R)-1-phenylhexan-3-yl]oxycarbonylpentanedioic acid is CCC[C@H](CCc1ccccc1)OC(=O)C(O)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-[(3R)-1-phenylhexan-3-yl]oxycarbonylpentanedioic acid?
The InChIKey is IGVMEHCEWOUMDY-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24O7/c1-2-6-14(10-9-13-7-4-3-5-8-13)25-17(23)18(24,11-15(19)20)12-16(21)22/h3-5,7-8,14,24H,2,6,9-12H2,1H3,(H,19,20)(H,21,22)/t14-/m1/s1.
What are the key properties of 3-hydroxy-3-[(3R)-1-phenylhexan-3-yl]oxycarbonylpentanedioic acid?
3-hydroxy-3-[(3R)-1-phenylhexan-3-yl]oxycarbonylpentanedioic acid has a molecular weight of 352.38 g/mol, XLogP of 2.01, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[(3R)-1-phenylhexan-3-yl]oxycarbonylpentanedioic acid is sourced from PubChem (CID 90141805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).