[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate

C28H40O5 — CID 91332754

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C28H40O5/c1-18(2)22-13-9-19(3)15-27(22)33-28(32)16-24-23(25(30)17-26(24)31)14-12-21(29)11-10-20-7-5-4-6-8-20/h4-8,12,14,18-19,21-25,27,29-30H,9-11,13,15-17H2,1-3H3/t19-,21+,22+,23-,24-,25-,27-/m1/s1
InChIKeyBOJNECZYNUIPDO-POGVEJGQSA-N
MW456.62 g/mol
LogP4.50
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate (PubChem CID 91332754) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate
PubChem CID91332754
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C28H40O5/c1-18(2)22-13-9-19(3)15-27(22)33-28(32)16-24-23(25(30)17-26(24)31)14-12-21(29)11-10-20-7-5-4-6-8-20/h4-8,12,14,18-19,21-25,27,29-30H,9-11,13,15-17H2,1-3H3/t19-,21+,22+,23-,24-,25-,27-/m1/s1
InChIKeyBOJNECZYNUIPDO-POGVEJGQSA-N
XLogP4.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 54.50
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 [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate (CID 91332754) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)CCc1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate?
The InChIKey is BOJNECZYNUIPDO-POGVEJGQSA-N. The full InChI is InChI=1S/C28H40O5/c1-18(2)22-13-9-19(3)15-27(22)33-28(32)16-24-23(25(30)17-26(24)31)14-12-21(29)11-10-20-7-5-4-6-8-20/h4-8,12,14,18-19,21-25,27,29-30H,9-11,13,15-17H2,1-3H3/t19-,21+,22+,23-,24-,25-,27-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate has a molecular weight of 456.62 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]-5-oxocyclopentyl]acetate is sourced from PubChem (CID 91332754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).