(2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid

C27H29FO5 — CID 178066520

IUPAC(2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid
SMILESCc1ccc(F)c(C2(C(O)/C=C/[C@@H]3[C@H]4CCc5ccc(C(=O)O)cc5O[C@H]4C[C@H]3O)CC2)c1
InChIInChI=1S/C27H29FO5/c1-15-2-8-21(28)20(12-15)27(10-11-27)25(30)9-7-18-19-6-5-16-3-4-17(26(31)32)13-23(16)33-24(19)14-22(18)29/h2-4,7-9,12-13,18-19,22,24-25,29-30H,5-6,10-11,14H2,1H3,(H,31,32)/b9-7+/t18-,19-,22-,24+,25?/m1/s1
InChIKeyXGRAGHCMQBFZEL-ZQJAYNTKSA-N
MW452.52 g/mol
LogP4.17
Rot. Bonds5

About (2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid

(2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid (PubChem CID 178066520) has the molecular formula C27H29FO5 and a molecular weight of 452.52 g/mol. Its IUPAC name is (2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid.

Molecular Properties

Compound Name(2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid
PubChem CID178066520
Molecular FormulaC27H29FO5
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name(2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid
SMILESCc1ccc(F)c(C2(C(O)/C=C/[C@@H]3[C@H]4CCc5ccc(C(=O)O)cc5O[C@H]4C[C@H]3O)CC2)c1
InChIInChI=1S/C27H29FO5/c1-15-2-8-21(28)20(12-15)27(10-11-27)25(30)9-7-18-19-6-5-16-3-4-17(26(31)32)13-23(16)33-24(19)14-22(18)29/h2-4,7-9,12-13,18-19,22,24-25,29-30H,5-6,10-11,14H2,1H3,(H,31,32)/b9-7+/t18-,19-,22-,24+,25?/m1/s1
InChIKeyXGRAGHCMQBFZEL-ZQJAYNTKSA-N
XLogP4.17
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid?
The IUPAC name of (2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid (CID 178066520) is (2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid.
What is the SMILES notation for (2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid?
The canonical SMILES for (2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid is Cc1ccc(F)c(C2(C(O)/C=C/[C@@H]3[C@H]4CCc5ccc(C(=O)O)cc5O[C@H]4C[C@H]3O)CC2)c1.
What is the InChIKey of (2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid?
The InChIKey is XGRAGHCMQBFZEL-ZQJAYNTKSA-N. The full InChI is InChI=1S/C27H29FO5/c1-15-2-8-21(28)20(12-15)27(10-11-27)25(30)9-7-18-19-6-5-16-3-4-17(26(31)32)13-23(16)33-24(19)14-22(18)29/h2-4,7-9,12-13,18-19,22,24-25,29-30H,5-6,10-11,14H2,1H3,(H,31,32)/b9-7+/t18-,19-,22-,24+,25?/m1/s1.
What are the key properties of (2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid?
(2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid has a molecular weight of 452.52 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aR,10aS)-3-[(E)-3-[1-(2-fluoro-5-methylphenyl)cyclopropyl]-3-hydroxyprop-1-enyl]-2-hydroxy-2,3,3a,4,5,10a-hexahydro-1H-cyclopenta[b][1]benzoxepine-8-carboxylic acid is sourced from PubChem (CID 178066520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).