(1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C16H24O5 — CID 166149764

IUPAC(1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@@]2(C)[C@@H](C)C(=O)OC3O[C@@]4(C)CC[C@@H]1C32OO4
InChIInChI=1S/C16H24O5/c1-9-5-7-14(3)10(2)12(17)18-13-16(14)11(9)6-8-15(4,19-13)20-21-16/h9-11,13H,5-8H2,1-4H3/t9-,10+,11+,13?,14+,15-,16?/m1/s1
InChIKeyPQLXQSQKSNHNFX-VHGLTVSZSA-N
MW296.36 g/mol
LogP2.79
Rot. Bonds

About (1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 166149764) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID166149764
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESC[C@@H]1CC[C@@]2(C)[C@@H](C)C(=O)OC3O[C@@]4(C)CC[C@@H]1C32OO4
InChIInChI=1S/C16H24O5/c1-9-5-7-14(3)10(2)12(17)18-13-16(14)11(9)6-8-15(4,19-13)20-21-16/h9-11,13H,5-8H2,1-4H3/t9-,10+,11+,13?,14+,15-,16?/m1/s1
InChIKeyPQLXQSQKSNHNFX-VHGLTVSZSA-N
XLogP2.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one with MolForge

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Related Compounds

(1S,5R,8S,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 88556342
(1S,4S,5R,8S,9R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 162945835
(1R,4S,5R,8S,9S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 102244786
(1R,4R,5S,8R,9S,12R,13S)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 12814860
(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10779500
(5R,9R,12S,13R)-9-deuterio-1,5-dimethyl-9-(trideuteriomethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 171391583
2-[(1S)-1-hydroxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]cyclopent-2-en-1-one
CID 71816472
(1R,4S,5R,8S,9S,12S,13R)-9-hexyl-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10926231
(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
(5R,9R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 163061293
(1R,4S,8S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one
CID 154790380
(1R,4S,5R,8S,9R,12S,13R)-9-[(E)-but-2-enyl]-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 118718605

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 166149764) is (1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.
What is the SMILES notation for (1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is C[C@@H]1CC[C@@]2(C)[C@@H](C)C(=O)OC3O[C@@]4(C)CC[C@@H]1C32OO4.
What is the InChIKey of (1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is PQLXQSQKSNHNFX-VHGLTVSZSA-N. The full InChI is InChI=1S/C16H24O5/c1-9-5-7-14(3)10(2)12(17)18-13-16(14)11(9)6-8-15(4,19-13)20-21-16/h9-11,13H,5-8H2,1-4H3/t9-,10+,11+,13?,14+,15-,16?/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 296.36 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R)-1,5,8,9-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 166149764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).