2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid

C22H27ClO7 — CID 134249792

IUPAC2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid
SMILESO=C(O)COC[C@H]1CC[C@@H]2[C@@H](/C=C/C(=O)COc3cccc(Cl)c3)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C22H27ClO7/c23-15-2-1-3-17(8-15)29-12-16(24)5-7-18-19-6-4-14(10-28-13-22(26)27)11-30-21(19)9-20(18)25/h1-3,5,7-8,14,18-21,25H,4,6,9-13H2,(H,26,27)/b7-5+/t14-,18-,19-,20-,21+/m1/s1
InChIKeyKTSQGACRYBONJC-YUEVPYMZSA-N
MW438.90 g/mol
LogP2.74
Rot. Bonds9

About 2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid

2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid (PubChem CID 134249792) has the molecular formula C22H27ClO7 and a molecular weight of 438.90 g/mol. Its IUPAC name is 2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid
PubChem CID134249792
Molecular FormulaC22H27ClO7
Molecular Weight438.90 g/mol
Exact Mass438.14
IUPAC Name2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid
SMILESO=C(O)COC[C@H]1CC[C@@H]2[C@@H](/C=C/C(=O)COc3cccc(Cl)c3)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C22H27ClO7/c23-15-2-1-3-17(8-15)29-12-16(24)5-7-18-19-6-4-14(10-28-13-22(26)27)11-30-21(19)9-20(18)25/h1-3,5,7-8,14,18-21,25H,4,6,9-13H2,(H,26,27)/b7-5+/t14-,18-,19-,20-,21+/m1/s1
InChIKeyKTSQGACRYBONJC-YUEVPYMZSA-N
XLogP2.74
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid?
The IUPAC name of 2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid (CID 134249792) is 2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid.
What is the SMILES notation for 2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid?
The canonical SMILES for 2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid is O=C(O)COC[C@H]1CC[C@@H]2[C@@H](/C=C/C(=O)COc3cccc(Cl)c3)[C@H](O)C[C@@H]2OC1.
What is the InChIKey of 2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid?
The InChIKey is KTSQGACRYBONJC-YUEVPYMZSA-N. The full InChI is InChI=1S/C22H27ClO7/c23-15-2-1-3-17(8-15)29-12-16(24)5-7-18-19-6-4-14(10-28-13-22(26)27)11-30-21(19)9-20(18)25/h1-3,5,7-8,14,18-21,25H,4,6,9-13H2,(H,26,27)/b7-5+/t14-,18-,19-,20-,21+/m1/s1.
What are the key properties of 2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid?
2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid has a molecular weight of 438.90 g/mol, XLogP of 2.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5aR,6R,7R,8aS)-6-[(E)-4-(3-chlorophenoxy)-3-oxobut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid is sourced from PubChem (CID 134249792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).