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

C22H28ClFO7 — CID 68753304

IUPAC2-[[(3R,5aR,6R,7R,8aS)-6-[(3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-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@@H](O)COc3ccc(F)c(Cl)c3)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C22H28ClFO7/c23-18-7-15(3-6-19(18)24)30-11-14(25)2-5-16-17-4-1-13(9-29-12-22(27)28)10-31-21(17)8-20(16)26/h2-3,5-7,13-14,16-17,20-21,25-26H,1,4,8-12H2,(H,27,28)/t13-,14-,16-,17-,20-,21+/m1/s1
InChIKeyBBXNSNFJUAIXFG-LMVGYPHNSA-N
MW458.91 g/mol
LogP2.67
Rot. Bonds9

About 2-[[(3R,5aR,6R,7R,8aS)-6-[(3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-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-[(3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid (PubChem CID 68753304) has the molecular formula C22H28ClFO7 and a molecular weight of 458.91 g/mol. Its IUPAC name is 2-[[(3R,5aR,6R,7R,8aS)-6-[(3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-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-[(3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid
PubChem CID68753304
Molecular FormulaC22H28ClFO7
Molecular Weight458.91 g/mol
Exact Mass458.15
IUPAC Name2-[[(3R,5aR,6R,7R,8aS)-6-[(3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-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@@H](O)COc3ccc(F)c(Cl)c3)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C22H28ClFO7/c23-18-7-15(3-6-19(18)24)30-11-14(25)2-5-16-17-4-1-13(9-29-12-22(27)28)10-31-21(17)8-20(16)26/h2-3,5-7,13-14,16-17,20-21,25-26H,1,4,8-12H2,(H,27,28)/t13-,14-,16-,17-,20-,21+/m1/s1
InChIKeyBBXNSNFJUAIXFG-LMVGYPHNSA-N
XLogP2.67
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(3R,5aR,6R,7R,8aS)-6-[(3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-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-[(3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-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-[(3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-1-enyl]-7-hydroxy-3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-3-yl]methoxy]acetic acid (CID 68753304) is 2-[[(3R,5aR,6R,7R,8aS)-6-[(3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-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-[(3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-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-[(3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-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@@H](O)COc3ccc(F)c(Cl)c3)[C@H](O)C[C@@H]2OC1.
What is the InChIKey of 2-[[(3R,5aR,6R,7R,8aS)-6-[(3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-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 BBXNSNFJUAIXFG-LMVGYPHNSA-N. The full InChI is InChI=1S/C22H28ClFO7/c23-18-7-15(3-6-19(18)24)30-11-14(25)2-5-16-17-4-1-13(9-29-12-22(27)28)10-31-21(17)8-20(16)26/h2-3,5-7,13-14,16-17,20-21,25-26H,1,4,8-12H2,(H,27,28)/t13-,14-,16-,17-,20-,21+/m1/s1.
What are the key properties of 2-[[(3R,5aR,6R,7R,8aS)-6-[(3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-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-[(3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-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 458.91 g/mol, XLogP of 2.67, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,5aR,6R,7R,8aS)-6-[(3R)-4-(3-chloro-4-fluorophenoxy)-3-hydroxybut-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 68753304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).