methyl (E)-2-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]hept-5-enoate

C23H32O5 — CID 69351671

IUPACmethyl (E)-2-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]hept-5-enoate
SMILESC/C=C/CCC(C(=O)OC)[C@@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc(C(C)(C)CO)cc1
InChIInChI=1S/C23H32O5/c1-5-6-7-8-17(22(27)28-4)21-19(26)13-18(25)20(21)15-9-11-16(12-10-15)23(2,3)14-24/h5-6,9-12,17-18,20-21,24-25H,7-8,13-14H2,1-4H3/b6-5+/t17?,18-,20+,21-/m1/s1
InChIKeyONBDNPIBSWPTHK-OXPWWWBASA-N
MW388.50 g/mol
LogP3.14
Rot. Bonds8

About methyl (E)-2-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]hept-5-enoate

methyl (E)-2-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]hept-5-enoate (PubChem CID 69351671) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is methyl (E)-2-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]hept-5-enoate
PubChem CID69351671
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Namemethyl (E)-2-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]hept-5-enoate
SMILESC/C=C/CCC(C(=O)OC)[C@@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc(C(C)(C)CO)cc1
InChIInChI=1S/C23H32O5/c1-5-6-7-8-17(22(27)28-4)21-19(26)13-18(25)20(21)15-9-11-16(12-10-15)23(2,3)14-24/h5-6,9-12,17-18,20-21,24-25H,7-8,13-14H2,1-4H3/b6-5+/t17?,18-,20+,21-/m1/s1
InChIKeyONBDNPIBSWPTHK-OXPWWWBASA-N
XLogP3.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl (E)-2-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]hept-5-enoate (CID 69351671) is methyl (E)-2-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (E)-2-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (E)-2-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]hept-5-enoate is C/C=C/CCC(C(=O)OC)[C@@H]1C(=O)C[C@@H](O)[C@@H]1c1ccc(C(C)(C)CO)cc1.
What is the InChIKey of methyl (E)-2-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is ONBDNPIBSWPTHK-OXPWWWBASA-N. The full InChI is InChI=1S/C23H32O5/c1-5-6-7-8-17(22(27)28-4)21-19(26)13-18(25)20(21)15-9-11-16(12-10-15)23(2,3)14-24/h5-6,9-12,17-18,20-21,24-25H,7-8,13-14H2,1-4H3/b6-5+/t17?,18-,20+,21-/m1/s1.
What are the key properties of methyl (E)-2-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]hept-5-enoate?
methyl (E)-2-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 388.50 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(1R,2S,3R)-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 69351671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).