(3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane

C22H32ClNO2 — CID 139192208

IUPAC(3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1CO[C@](C)([C@@H](Cl)c3ccccc3)CN1C2(C)C
InChIInChI=1S/C22H32ClNO2/c1-15-10-11-17-18(12-15)26-19-13-25-22(4,14-24(19)21(17,2)3)20(23)16-8-6-5-7-9-16/h5-9,15,17-20H,10-14H2,1-4H3/t15-,17-,18-,19+,20+,22+/m1/s1
InChIKeyYIQUQODHXCOLNC-LBXJCDLNSA-N
MW377.96 g/mol
LogP5.00
Rot. Bonds2

About (3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane

(3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane (PubChem CID 139192208) has the molecular formula C22H32ClNO2 and a molecular weight of 377.96 g/mol. Its IUPAC name is (3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane.

Molecular Properties

Compound Name(3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
PubChem CID139192208
Molecular FormulaC22H32ClNO2
Molecular Weight377.96 g/mol
Exact Mass377.21
IUPAC Name(3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1CO[C@](C)([C@@H](Cl)c3ccccc3)CN1C2(C)C
InChIInChI=1S/C22H32ClNO2/c1-15-10-11-17-18(12-15)26-19-13-25-22(4,14-24(19)21(17,2)3)20(23)16-8-6-5-7-9-16/h5-9,15,17-20H,10-14H2,1-4H3/t15-,17-,18-,19+,20+,22+/m1/s1
InChIKeyYIQUQODHXCOLNC-LBXJCDLNSA-N
XLogP5.00
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.96
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The IUPAC name of (3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane (CID 139192208) is (3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane.
What is the SMILES notation for (3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The canonical SMILES for (3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1CO[C@](C)([C@@H](Cl)c3ccccc3)CN1C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
The InChIKey is YIQUQODHXCOLNC-LBXJCDLNSA-N. The full InChI is InChI=1S/C22H32ClNO2/c1-15-10-11-17-18(12-15)26-19-13-25-22(4,14-24(19)21(17,2)3)20(23)16-8-6-5-7-9-16/h5-9,15,17-20H,10-14H2,1-4H3/t15-,17-,18-,19+,20+,22+/m1/s1.
What are the key properties of (3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane?
(3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane has a molecular weight of 377.96 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,10S,13S)-13-[(S)-chloro(phenyl)methyl]-2,2,6,13-tetramethyl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane is sourced from PubChem (CID 139192208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).