propan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

C32H42O5 — CID 11959402

IUPACpropan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)CCc1ccc2ccccc2c1
InChIInChI=1S/C32H42O5/c1-22(2)37-29(34)14-8-6-5-7-13-27-28(31(36)32(3,4)30(27)35)20-19-26(33)18-16-23-15-17-24-11-9-10-12-25(24)21-23/h5,7,9-12,15,17,19-22,26-28,31,33,36H,6,8,13-14,16,18H2,1-4H3/b7-5-,20-19+/t26?,27-,28-,31+/m1/s1
InChIKeySUGJOLDGOKYEQF-JYBIWFEPSA-N
MW506.68 g/mol
LogP5.96
Rot. Bonds12

About propan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate (PubChem CID 11959402) has the molecular formula C32H42O5 and a molecular weight of 506.68 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
PubChem CID11959402
Molecular FormulaC32H42O5
Molecular Weight506.68 g/mol
Exact Mass506.30
IUPAC Namepropan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)CCc1ccc2ccccc2c1
InChIInChI=1S/C32H42O5/c1-22(2)37-29(34)14-8-6-5-7-13-27-28(31(36)32(3,4)30(27)35)20-19-26(33)18-16-23-15-17-24-11-9-10-12-25(24)21-23/h5,7,9-12,15,17,19-22,26-28,31,33,36H,6,8,13-14,16,18H2,1-4H3/b7-5-,20-19+/t26?,27-,28-,31+/m1/s1
InChIKeySUGJOLDGOKYEQF-JYBIWFEPSA-N
XLogP5.96
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.68
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate (CID 11959402) is propan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@H]1C(=O)C(C)(C)[C@@H](O)[C@@H]1/C=C/C(O)CCc1ccc2ccccc2c1.
What is the InChIKey of propan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
The InChIKey is SUGJOLDGOKYEQF-JYBIWFEPSA-N. The full InChI is InChI=1S/C32H42O5/c1-22(2)37-29(34)14-8-6-5-7-13-27-28(31(36)32(3,4)30(27)35)20-19-26(33)18-16-23-15-17-24-11-9-10-12-25(24)21-23/h5,7,9-12,15,17,19-22,26-28,31,33,36H,6,8,13-14,16,18H2,1-4H3/b7-5-,20-19+/t26?,27-,28-,31+/m1/s1.
What are the key properties of propan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate has a molecular weight of 506.68 g/mol, XLogP of 5.96, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1R,4S,5R)-4-hydroxy-5-[(E)-3-hydroxy-5-naphthalen-2-ylpent-1-enyl]-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 11959402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).