[(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

C32H42O6 — CID 70895948

IUPAC[(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
SMILESCC#CCC(C)[C@H](O)C=C[C@@H]1[C@H]2CC(=CCCCC(=O)O[C@H](C(=O)OCC)c3ccccc3)C[C@H]2C[C@H]1O
InChIInChI=1S/C32H42O6/c1-4-6-12-22(3)28(33)18-17-26-27-20-23(19-25(27)21-29(26)34)13-10-11-16-30(35)38-31(32(36)37-5-2)24-14-8-7-9-15-24/h7-9,13-15,17-18,22,25-29,31,33-34H,5,10-12,16,19-21H2,1-3H3/t22?,25-,26+,27-,28+,29+,31-/m0/s1
InChIKeyNYCOCLLKYZPEID-AHOJVKNVSA-N
MW522.68 g/mol
LogP5.30
Rot. Bonds12

About [(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate

[(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (PubChem CID 70895948) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is [(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.

Molecular Properties

Compound Name[(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
PubChem CID70895948
Molecular FormulaC32H42O6
Molecular Weight522.68 g/mol
Exact Mass522.30
IUPAC Name[(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
SMILESCC#CCC(C)[C@H](O)C=C[C@@H]1[C@H]2CC(=CCCCC(=O)O[C@H](C(=O)OCC)c3ccccc3)C[C@H]2C[C@H]1O
InChIInChI=1S/C32H42O6/c1-4-6-12-22(3)28(33)18-17-26-27-20-23(19-25(27)21-29(26)34)13-10-11-16-30(35)38-31(32(36)37-5-2)24-14-8-7-9-15-24/h7-9,13-15,17-18,22,25-29,31,33-34H,5,10-12,16,19-21H2,1-3H3/t22?,25-,26+,27-,28+,29+,31-/m0/s1
InChIKeyNYCOCLLKYZPEID-AHOJVKNVSA-N
XLogP5.30
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Iloprost phenacyl ester
CID 6443959
CID 57057249
CID 57057249
7-[(1R,2R,5S)-2-oct-1-enyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxycyclopentyl]heptanoic acid
CID 68122057
2,3-diethyl-7-[(1R,2S,5S)-2-octyl-5-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxycyclopentyl]hept-2-enoic acid
CID 68145696
benzyl (1R,2R,5R)-1-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 11380314
[(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11166940
[(1S,2R,4S)-7-[(Z)-5-hydroxy-4-methylpent-3-enyl]-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11305568
[(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-6-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
CID 13279992
[(2R,3R,3aR,6aS)-3-[(E)-3-hydroxy-4-methylnon-1-en-6-ynyl]-5,6-dioxo-1,2,3,3a,4,6a-hexahydropentalen-2-yl] benzoate
CID 18650097
[(1'R,2'R,3'aR,6'aS)-1'-[(E,3S)-3-hydroxy-4-methylnon-1-en-7-ynyl]spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl] benzoate
CID 22824976
ethyl (1S,2S,3aR,6aR)-2-hydroxy-5-(5-phenylmethoxypentyl)-1,2,3,3a,6,6a-hexahydropentalene-1-carboxylate
CID 22852668
7-[(1R,2S,5R)-2-hydroxy-5-oct-1-enylcyclopentyl]-2-phenylmethoxyheptanoic acid
CID 53951471

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The IUPAC name of [(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate (CID 70895948) is [(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate.
What is the SMILES notation for [(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The canonical SMILES for [(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is CC#CCC(C)[C@H](O)C=C[C@@H]1[C@H]2CC(=CCCCC(=O)O[C@H](C(=O)OCC)c3ccccc3)C[C@H]2C[C@H]1O.
What is the InChIKey of [(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
The InChIKey is NYCOCLLKYZPEID-AHOJVKNVSA-N. The full InChI is InChI=1S/C32H42O6/c1-4-6-12-22(3)28(33)18-17-26-27-20-23(19-25(27)21-29(26)34)13-10-11-16-30(35)38-31(32(36)37-5-2)24-14-8-7-9-15-24/h7-9,13-15,17-18,22,25-29,31,33-34H,5,10-12,16,19-21H2,1-3H3/t22?,25-,26+,27-,28+,29+,31-/m0/s1.
What are the key properties of [(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate?
[(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate has a molecular weight of 522.68 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-ethoxy-2-oxo-1-phenylethyl] 5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate is sourced from PubChem (CID 70895948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).