4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine

C19H29NO5 — CID 101203011

IUPAC4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine
SMILESC=C1C(N2CCOCC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C19H29NO5/c1-12-4-5-15-13(2)16(20-8-10-21-11-9-20)22-17-19(15)14(12)6-7-18(3,23-17)24-25-19/h12,14-17H,2,4-11H2,1,3H3/t12-,14+,15+,16?,17-,18-,19-/m1/s1
InChIKeyFIZRIQWEENVBFF-RXTJFRFZSA-N
MW351.44 g/mol
LogP2.45
Rot. Bonds1

About 4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine

4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine (PubChem CID 101203011) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is 4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine.

Molecular Properties

Compound Name4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine
PubChem CID101203011
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine
SMILESC=C1C(N2CCOCC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C19H29NO5/c1-12-4-5-15-13(2)16(20-8-10-21-11-9-20)22-17-19(15)14(12)6-7-18(3,23-17)24-25-19/h12,14-17H,2,4-11H2,1,3H3/t12-,14+,15+,16?,17-,18-,19-/m1/s1
InChIKeyFIZRIQWEENVBFF-RXTJFRFZSA-N
XLogP2.45
TPSA49.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine with MolForge

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Related Compounds

1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 500364
(1R,4S,5R,8S,12S,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 11000442
(1S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(1S,10R)-10-hydroperoxy-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 157278600
(1R,4S,5R,8S,10R,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-ol
CID 11076378
(1R,4R,5R,8R,9S,10R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 124769751
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 3000518
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 11358077
(1S,4S,5R,8R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-one
CID 10378335
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine
CID 53493829
4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-1,4-thiazinane 1,1-dioxide
CID 58907760
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carboxamide
CID 156554512
(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-10-carboxylic acid
CID 102573366

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine?
The IUPAC name of 4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine (CID 101203011) is 4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine.
What is the SMILES notation for 4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine?
The canonical SMILES for 4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine is C=C1C(N2CCOCC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine?
The InChIKey is FIZRIQWEENVBFF-RXTJFRFZSA-N. The full InChI is InChI=1S/C19H29NO5/c1-12-4-5-15-13(2)16(20-8-10-21-11-9-20)22-17-19(15)14(12)6-7-18(3,23-17)24-25-19/h12,14-17H,2,4-11H2,1,3H3/t12-,14+,15+,16?,17-,18-,19-/m1/s1.
What are the key properties of 4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine?
4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine has a molecular weight of 351.44 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4S,5R,8S,12R,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]morpholine is sourced from PubChem (CID 101203011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).