methyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate

C20H31NO4 — CID 135015084

IUPACmethyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate
SMILESCOC(=O)CC1CCC2ON3C4C5CCC(C)([C@@H]4OC3C12C)C5(C)C
InChIInChI=1S/C20H31NO4/c1-18(2)12-8-9-19(18,3)16-15(12)21-17(24-16)20(4)11(10-14(22)23-5)6-7-13(20)25-21/h11-13,15-17H,6-10H2,1-5H3/t11?,12?,13?,15?,16-,17?,19?,20?/m1/s1
InChIKeyHIZOWCAIWSSPLC-QYJNYJTISA-N
MW349.47 g/mol
LogP3.13
Rot. Bonds2

About methyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate

methyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate (PubChem CID 135015084) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is methyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate
PubChem CID135015084
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Namemethyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate
SMILESCOC(=O)CC1CCC2ON3C4C5CCC(C)([C@@H]4OC3C12C)C5(C)C
InChIInChI=1S/C20H31NO4/c1-18(2)12-8-9-19(18,3)16-15(12)21-17(24-16)20(4)11(10-14(22)23-5)6-7-13(20)25-21/h11-13,15-17H,6-10H2,1-5H3/t11?,12?,13?,15?,16-,17?,19?,20?/m1/s1
InChIKeyHIZOWCAIWSSPLC-QYJNYJTISA-N
XLogP3.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate?
The IUPAC name of methyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate (CID 135015084) is methyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate.
What is the SMILES notation for methyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate?
The canonical SMILES for methyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate is COC(=O)CC1CCC2ON3C4C5CCC(C)([C@@H]4OC3C12C)C5(C)C.
What is the InChIKey of methyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate?
The InChIKey is HIZOWCAIWSSPLC-QYJNYJTISA-N. The full InChI is InChI=1S/C20H31NO4/c1-18(2)12-8-9-19(18,3)16-15(12)21-17(24-16)20(4)11(10-14(22)23-5)6-7-13(20)25-21/h11-13,15-17H,6-10H2,1-5H3/t11?,12?,13?,15?,16-,17?,19?,20?/m1/s1.
What are the key properties of methyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate?
methyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate has a molecular weight of 349.47 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(12S)-9,13,16,16-tetramethyl-4,11-dioxa-3-azapentacyclo[11.2.1.02,12.03,10.05,9]hexadecan-8-yl]acetate is sourced from PubChem (CID 135015084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).