2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine

C17H29NO5 — CID 143933080

IUPAC2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
SMILESC[C@@H]1[C@@H]2CCCC3CC[C@@]4(C)OOC32[C@@H](O4)O[C@]1(C)OCCN
InChIInChI=1S/C17H29NO5/c1-11-13-6-4-5-12-7-8-15(2)20-14(17(12,13)23-22-15)21-16(11,3)19-10-9-18/h11-14H,4-10,18H2,1-3H3/t11-,12?,13+,14+,15-,16+,17?/m1/s1
InChIKeyKQPYZBYDHCBETN-FZMQPQCUSA-N
MW327.42 g/mol
LogP2.31
Rot. Bonds3

About 2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine

2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine (PubChem CID 143933080) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine.

Molecular Properties

Compound Name2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
PubChem CID143933080
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
SMILESC[C@@H]1[C@@H]2CCCC3CC[C@@]4(C)OOC32[C@@H](O4)O[C@]1(C)OCCN
InChIInChI=1S/C17H29NO5/c1-11-13-6-4-5-12-7-8-15(2)20-14(17(12,13)23-22-15)21-16(11,3)19-10-9-18/h11-14H,4-10,18H2,1-3H3/t11-,12?,13+,14+,15-,16+,17?/m1/s1
InChIKeyKQPYZBYDHCBETN-FZMQPQCUSA-N
XLogP2.31
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
The IUPAC name of 2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine (CID 143933080) is 2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine.
What is the SMILES notation for 2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
The canonical SMILES for 2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine is C[C@@H]1[C@@H]2CCCC3CC[C@@]4(C)OOC32[C@@H](O4)O[C@]1(C)OCCN.
What is the InChIKey of 2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
The InChIKey is KQPYZBYDHCBETN-FZMQPQCUSA-N. The full InChI is InChI=1S/C17H29NO5/c1-11-13-6-4-5-12-7-8-15(2)20-14(17(12,13)23-22-15)21-16(11,3)19-10-9-18/h11-14H,4-10,18H2,1-3H3/t11-,12?,13+,14+,15-,16+,17?/m1/s1.
What are the key properties of 2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine?
2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine has a molecular weight of 327.42 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,8S,9R,10S,12R)-1,9,10-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine is sourced from PubChem (CID 143933080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).