[(1S,2R,5S,6R,7S)-7-(diethylamino)-2-(4-methoxyphenyl)-3-oxabicyclo[3.2.0]heptan-6-yl]methanol

C18H27NO3 — CID 71518488

IUPAC[(1S,2R,5S,6R,7S)-7-(diethylamino)-2-(4-methoxyphenyl)-3-oxabicyclo[3.2.0]heptan-6-yl]methanol
SMILESCCN(CC)[C@H]1[C@H](CO)[C@@H]2CO[C@@H](c3ccc(OC)cc3)[C@@H]21
InChIInChI=1S/C18H27NO3/c1-4-19(5-2)17-14(10-20)15-11-22-18(16(15)17)12-6-8-13(21-3)9-7-12/h6-9,14-18,20H,4-5,10-11H2,1-3H3/t14-,15+,16+,17+,18+/m1/s1
InChIKeyACASWIAWNOTTBK-FPSMNIFISA-N
MW305.42 g/mol
LogP2.33
Rot. Bonds6

About [(1S,2R,5S,6R,7S)-7-(diethylamino)-2-(4-methoxyphenyl)-3-oxabicyclo[3.2.0]heptan-6-yl]methanol

[(1S,2R,5S,6R,7S)-7-(diethylamino)-2-(4-methoxyphenyl)-3-oxabicyclo[3.2.0]heptan-6-yl]methanol (PubChem CID 71518488) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is [(1S,2R,5S,6R,7S)-7-(diethylamino)-2-(4-methoxyphenyl)-3-oxabicyclo[3.2.0]heptan-6-yl]methanol.

Molecular Properties

Compound Name[(1S,2R,5S,6R,7S)-7-(diethylamino)-2-(4-methoxyphenyl)-3-oxabicyclo[3.2.0]heptan-6-yl]methanol
PubChem CID71518488
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name[(1S,2R,5S,6R,7S)-7-(diethylamino)-2-(4-methoxyphenyl)-3-oxabicyclo[3.2.0]heptan-6-yl]methanol
SMILESCCN(CC)[C@H]1[C@H](CO)[C@@H]2CO[C@@H](c3ccc(OC)cc3)[C@@H]21
InChIInChI=1S/C18H27NO3/c1-4-19(5-2)17-14(10-20)15-11-22-18(16(15)17)12-6-8-13(21-3)9-7-12/h6-9,14-18,20H,4-5,10-11H2,1-3H3/t14-,15+,16+,17+,18+/m1/s1
InChIKeyACASWIAWNOTTBK-FPSMNIFISA-N
XLogP2.33
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5S,6R,7S)-7-(diethylamino)-2-(4-methoxyphenyl)-3-oxabicyclo[3.2.0]heptan-6-yl]methanol?
The IUPAC name of [(1S,2R,5S,6R,7S)-7-(diethylamino)-2-(4-methoxyphenyl)-3-oxabicyclo[3.2.0]heptan-6-yl]methanol (CID 71518488) is [(1S,2R,5S,6R,7S)-7-(diethylamino)-2-(4-methoxyphenyl)-3-oxabicyclo[3.2.0]heptan-6-yl]methanol.
What is the SMILES notation for [(1S,2R,5S,6R,7S)-7-(diethylamino)-2-(4-methoxyphenyl)-3-oxabicyclo[3.2.0]heptan-6-yl]methanol?
The canonical SMILES for [(1S,2R,5S,6R,7S)-7-(diethylamino)-2-(4-methoxyphenyl)-3-oxabicyclo[3.2.0]heptan-6-yl]methanol is CCN(CC)[C@H]1[C@H](CO)[C@@H]2CO[C@@H](c3ccc(OC)cc3)[C@@H]21.
What is the InChIKey of [(1S,2R,5S,6R,7S)-7-(diethylamino)-2-(4-methoxyphenyl)-3-oxabicyclo[3.2.0]heptan-6-yl]methanol?
The InChIKey is ACASWIAWNOTTBK-FPSMNIFISA-N. The full InChI is InChI=1S/C18H27NO3/c1-4-19(5-2)17-14(10-20)15-11-22-18(16(15)17)12-6-8-13(21-3)9-7-12/h6-9,14-18,20H,4-5,10-11H2,1-3H3/t14-,15+,16+,17+,18+/m1/s1.
What are the key properties of [(1S,2R,5S,6R,7S)-7-(diethylamino)-2-(4-methoxyphenyl)-3-oxabicyclo[3.2.0]heptan-6-yl]methanol?
[(1S,2R,5S,6R,7S)-7-(diethylamino)-2-(4-methoxyphenyl)-3-oxabicyclo[3.2.0]heptan-6-yl]methanol has a molecular weight of 305.42 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6R,7S)-7-(diethylamino)-2-(4-methoxyphenyl)-3-oxabicyclo[3.2.0]heptan-6-yl]methanol is sourced from PubChem (CID 71518488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).