(2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine

C19H20ClNO4 — CID 176903438

IUPAC(2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine
SMILESC[C@@H]1NC[C@@H](COc2ccc3cc2OCO3)O[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C19H20ClNO4/c1-12-19(13-3-2-4-14(20)7-13)25-16(9-21-12)10-22-17-6-5-15-8-18(17)24-11-23-15/h2-8,12,16,19,21H,9-11H2,1H3/t12-,16-,19-/m0/s1
InChIKeyKYKTWKXZJLRNJK-UVIMBBFXSA-N
MW361.83 g/mol
LogP3.57
Rot. Bonds4

About (2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine

(2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine (PubChem CID 176903438) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is (2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine.

Molecular Properties

Compound Name(2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine
PubChem CID176903438
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name(2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine
SMILESC[C@@H]1NC[C@@H](COc2ccc3cc2OCO3)O[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C19H20ClNO4/c1-12-19(13-3-2-4-14(20)7-13)25-16(9-21-12)10-22-17-6-5-15-8-18(17)24-11-23-15/h2-8,12,16,19,21H,9-11H2,1H3/t12-,16-,19-/m0/s1
InChIKeyKYKTWKXZJLRNJK-UVIMBBFXSA-N
XLogP3.57
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine?
The IUPAC name of (2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine (CID 176903438) is (2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine.
What is the SMILES notation for (2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine?
The canonical SMILES for (2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine is C[C@@H]1NC[C@@H](COc2ccc3cc2OCO3)O[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine?
The InChIKey is KYKTWKXZJLRNJK-UVIMBBFXSA-N. The full InChI is InChI=1S/C19H20ClNO4/c1-12-19(13-3-2-4-14(20)7-13)25-16(9-21-12)10-22-17-6-5-15-8-18(17)24-11-23-15/h2-8,12,16,19,21H,9-11H2,1H3/t12-,16-,19-/m0/s1.
What are the key properties of (2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine?
(2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine has a molecular weight of 361.83 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-2-(3-chlorophenyl)-6-(2,4-dioxabicyclo[3.3.1]nona-1(9),5,7-trien-6-yloxymethyl)-3-methylmorpholine is sourced from PubChem (CID 176903438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).