2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid

C27H38FNO4 — CID 131992372

IUPAC2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid
SMILESCC(=O)[C@@]1(C2CC2)CC[C@@H](N2CCCC(c3ccc(F)c(CC(=O)O)c3)CC[C@@H](C)C2)CO1
InChIInChI=1S/C27H38FNO4/c1-18-5-6-20(21-7-10-25(28)22(14-21)15-26(31)32)4-3-13-29(16-18)24-11-12-27(19(2)30,33-17-24)23-8-9-23/h7,10,14,18,20,23-24H,3-6,8-9,11-13,15-17H2,1-2H3,(H,31,32)/t18-,20?,24-,27-/m1/s1
InChIKeyQPIZSOMXJXGOKZ-NNVNAIBOSA-N
MW459.60 g/mol
LogP4.97
Rot. Bonds6

About 2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid

2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid (PubChem CID 131992372) has the molecular formula C27H38FNO4 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid
PubChem CID131992372
Molecular FormulaC27H38FNO4
Molecular Weight459.60 g/mol
Exact Mass459.28
IUPAC Name2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid
SMILESCC(=O)[C@@]1(C2CC2)CC[C@@H](N2CCCC(c3ccc(F)c(CC(=O)O)c3)CC[C@@H](C)C2)CO1
InChIInChI=1S/C27H38FNO4/c1-18-5-6-20(21-7-10-25(28)22(14-21)15-26(31)32)4-3-13-29(16-18)24-11-12-27(19(2)30,33-17-24)23-8-9-23/h7,10,14,18,20,23-24H,3-6,8-9,11-13,15-17H2,1-2H3,(H,31,32)/t18-,20?,24-,27-/m1/s1
InChIKeyQPIZSOMXJXGOKZ-NNVNAIBOSA-N
XLogP4.97
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid (CID 131992372) is 2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid is CC(=O)[C@@]1(C2CC2)CC[C@@H](N2CCCC(c3ccc(F)c(CC(=O)O)c3)CC[C@@H](C)C2)CO1.
What is the InChIKey of 2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid?
The InChIKey is QPIZSOMXJXGOKZ-NNVNAIBOSA-N. The full InChI is InChI=1S/C27H38FNO4/c1-18-5-6-20(21-7-10-25(28)22(14-21)15-26(31)32)4-3-13-29(16-18)24-11-12-27(19(2)30,33-17-24)23-8-9-23/h7,10,14,18,20,23-24H,3-6,8-9,11-13,15-17H2,1-2H3,(H,31,32)/t18-,20?,24-,27-/m1/s1.
What are the key properties of 2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid?
2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid has a molecular weight of 459.60 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(8R)-1-[(3R,6S)-6-acetyl-6-cyclopropyloxan-3-yl]-8-methylazonan-5-yl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 131992372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).