[(5R,8S,9S)-9-(4-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-1-oxaspiro[4.4]non-3-en-8-yl]methanol

C23H25FO3 — CID 67673224

IUPAC[(5R,8S,9S)-9-(4-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-1-oxaspiro[4.4]non-3-en-8-yl]methanol
SMILESCOc1ccc(C)cc1C1=C[C@@]2(CC[C@H](CO)[C@H]2c2ccc(F)cc2)OC1
InChIInChI=1S/C23H25FO3/c1-15-3-8-21(26-2)20(11-15)18-12-23(27-14-18)10-9-17(13-25)22(23)16-4-6-19(24)7-5-16/h3-8,11-12,17,22,25H,9-10,13-14H2,1-2H3/t17-,22-,23-/m1/s1
InChIKeyXKDLBAMHISXGLG-NLSFWIRASA-N
MW368.45 g/mol
LogP4.48
Rot. Bonds4

About [(5R,8S,9S)-9-(4-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-1-oxaspiro[4.4]non-3-en-8-yl]methanol

[(5R,8S,9S)-9-(4-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-1-oxaspiro[4.4]non-3-en-8-yl]methanol (PubChem CID 67673224) has the molecular formula C23H25FO3 and a molecular weight of 368.45 g/mol. Its IUPAC name is [(5R,8S,9S)-9-(4-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-1-oxaspiro[4.4]non-3-en-8-yl]methanol.

Molecular Properties

Compound Name[(5R,8S,9S)-9-(4-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-1-oxaspiro[4.4]non-3-en-8-yl]methanol
PubChem CID67673224
Molecular FormulaC23H25FO3
Molecular Weight368.45 g/mol
Exact Mass368.18
IUPAC Name[(5R,8S,9S)-9-(4-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-1-oxaspiro[4.4]non-3-en-8-yl]methanol
SMILESCOc1ccc(C)cc1C1=C[C@@]2(CC[C@H](CO)[C@H]2c2ccc(F)cc2)OC1
InChIInChI=1S/C23H25FO3/c1-15-3-8-21(26-2)20(11-15)18-12-23(27-14-18)10-9-17(13-25)22(23)16-4-6-19(24)7-5-16/h3-8,11-12,17,22,25H,9-10,13-14H2,1-2H3/t17-,22-,23-/m1/s1
InChIKeyXKDLBAMHISXGLG-NLSFWIRASA-N
XLogP4.48
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5R,8S,9S)-9-(4-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-1-oxaspiro[4.4]non-3-en-8-yl]methanol?
The IUPAC name of [(5R,8S,9S)-9-(4-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-1-oxaspiro[4.4]non-3-en-8-yl]methanol (CID 67673224) is [(5R,8S,9S)-9-(4-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-1-oxaspiro[4.4]non-3-en-8-yl]methanol.
What is the SMILES notation for [(5R,8S,9S)-9-(4-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-1-oxaspiro[4.4]non-3-en-8-yl]methanol?
The canonical SMILES for [(5R,8S,9S)-9-(4-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-1-oxaspiro[4.4]non-3-en-8-yl]methanol is COc1ccc(C)cc1C1=C[C@@]2(CC[C@H](CO)[C@H]2c2ccc(F)cc2)OC1.
What is the InChIKey of [(5R,8S,9S)-9-(4-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-1-oxaspiro[4.4]non-3-en-8-yl]methanol?
The InChIKey is XKDLBAMHISXGLG-NLSFWIRASA-N. The full InChI is InChI=1S/C23H25FO3/c1-15-3-8-21(26-2)20(11-15)18-12-23(27-14-18)10-9-17(13-25)22(23)16-4-6-19(24)7-5-16/h3-8,11-12,17,22,25H,9-10,13-14H2,1-2H3/t17-,22-,23-/m1/s1.
What are the key properties of [(5R,8S,9S)-9-(4-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-1-oxaspiro[4.4]non-3-en-8-yl]methanol?
[(5R,8S,9S)-9-(4-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-1-oxaspiro[4.4]non-3-en-8-yl]methanol has a molecular weight of 368.45 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,8S,9S)-9-(4-fluorophenyl)-3-(2-methoxy-5-methylphenyl)-1-oxaspiro[4.4]non-3-en-8-yl]methanol is sourced from PubChem (CID 67673224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).