naphthalen-2-yl 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate

C28H28O5 — CID 90731068

IUPACnaphthalen-2-yl 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate
SMILESO=C(C[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1ccccc1)Oc1ccc2ccccc2c1
InChIInChI=1S/C28H28O5/c29-22(12-10-19-6-2-1-3-7-19)13-15-24-25(27(31)18-26(24)30)17-28(32)33-23-14-11-20-8-4-5-9-21(20)16-23/h1-9,11,13-16,22,24-26,29-30H,10,12,17-18H2/t22-,24+,25+,26+/m0/s1
InChIKeyKWIOIENGGGJPCI-DZWGLGNASA-N
MW444.53 g/mol
LogP4.25
Rot. Bonds8

About naphthalen-2-yl 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate

naphthalen-2-yl 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate (PubChem CID 90731068) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is naphthalen-2-yl 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Namenaphthalen-2-yl 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate
PubChem CID90731068
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Namenaphthalen-2-yl 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate
SMILESO=C(C[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1ccccc1)Oc1ccc2ccccc2c1
InChIInChI=1S/C28H28O5/c29-22(12-10-19-6-2-1-3-7-19)13-15-24-25(27(31)18-26(24)30)17-28(32)33-23-14-11-20-8-4-5-9-21(20)16-23/h1-9,11,13-16,22,24-26,29-30H,10,12,17-18H2/t22-,24+,25+,26+/m0/s1
InChIKeyKWIOIENGGGJPCI-DZWGLGNASA-N
XLogP4.25
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate?
The IUPAC name of naphthalen-2-yl 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate (CID 90731068) is naphthalen-2-yl 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate.
What is the SMILES notation for naphthalen-2-yl 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate?
The canonical SMILES for naphthalen-2-yl 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate is O=C(C[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1ccccc1)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate?
The InChIKey is KWIOIENGGGJPCI-DZWGLGNASA-N. The full InChI is InChI=1S/C28H28O5/c29-22(12-10-19-6-2-1-3-7-19)13-15-24-25(27(31)18-26(24)30)17-28(32)33-23-14-11-20-8-4-5-9-21(20)16-23/h1-9,11,13-16,22,24-26,29-30H,10,12,17-18H2/t22-,24+,25+,26+/m0/s1.
What are the key properties of naphthalen-2-yl 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate?
naphthalen-2-yl 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate has a molecular weight of 444.53 g/mol, XLogP of 4.25, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate is sourced from PubChem (CID 90731068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).