2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol

C18H27NO3 — CID 97336239

IUPAC2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol
SMILESCC1(C)[C@H](NCc2ccccc2OCCO)[C@H]2CCCO[C@@H]21
InChIInChI=1S/C18H27NO3/c1-18(2)16(14-7-5-10-22-17(14)18)19-12-13-6-3-4-8-15(13)21-11-9-20/h3-4,6,8,14,16-17,19-20H,5,7,9-12H2,1-2H3/t14-,16-,17+/m1/s1
InChIKeyQEYWUNINMWWQEP-OIISXLGYSA-N
MW305.42 g/mol
LogP2.35
Rot. Bonds6

About 2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol

2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol (PubChem CID 97336239) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol
PubChem CID97336239
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol
SMILESCC1(C)[C@H](NCc2ccccc2OCCO)[C@H]2CCCO[C@@H]21
InChIInChI=1S/C18H27NO3/c1-18(2)16(14-7-5-10-22-17(14)18)19-12-13-6-3-4-8-15(13)21-11-9-20/h3-4,6,8,14,16-17,19-20H,5,7,9-12H2,1-2H3/t14-,16-,17+/m1/s1
InChIKeyQEYWUNINMWWQEP-OIISXLGYSA-N
XLogP2.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol?
The IUPAC name of 2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol (CID 97336239) is 2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol is CC1(C)[C@H](NCc2ccccc2OCCO)[C@H]2CCCO[C@@H]21.
What is the InChIKey of 2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol?
The InChIKey is QEYWUNINMWWQEP-OIISXLGYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-18(2)16(14-7-5-10-22-17(14)18)19-12-13-6-3-4-8-15(13)21-11-9-20/h3-4,6,8,14,16-17,19-20H,5,7,9-12H2,1-2H3/t14-,16-,17+/m1/s1.
What are the key properties of 2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol?
2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol has a molecular weight of 305.42 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[(1S,6R,7R)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl]amino]methyl]phenoxy]ethanol is sourced from PubChem (CID 97336239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).