(1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one

C15H22O5 — CID 129439070

IUPAC(1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one
SMILESC[C@@H]1CC[C@@H]2[C@H](C)C(=O)O[C@@H]3O[C@H](C)[C@H]4C[C@@H]1[C@]32OO4
InChIInChI=1S/C15H22O5/c1-7-4-5-10-8(2)13(16)18-14-15(10)11(7)6-12(19-20-15)9(3)17-14/h7-12,14H,4-6H2,1-3H3/t7-,8+,9-,10-,11+,12-,14+,15+/m1/s1
InChIKeyKDOVHMQJSIYPKZ-STZAWOOKSA-N
MW282.34 g/mol
LogP2.05
Rot. Bonds

About (1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one

(1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one (PubChem CID 129439070) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is (1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one.

Molecular Properties

Compound Name(1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one
PubChem CID129439070
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name(1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one
SMILESC[C@@H]1CC[C@@H]2[C@H](C)C(=O)O[C@@H]3O[C@H](C)[C@H]4C[C@@H]1[C@]32OO4
InChIInChI=1S/C15H22O5/c1-7-4-5-10-8(2)13(16)18-14-15(10)11(7)6-12(19-20-15)9(3)17-14/h7-12,14H,4-6H2,1-3H3/t7-,8+,9-,10-,11+,12-,14+,15+/m1/s1
InChIKeyKDOVHMQJSIYPKZ-STZAWOOKSA-N
XLogP2.05
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one with MolForge

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Related Compounds

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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)-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,5S,8R,9S,13R)-13-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]tridecan-3-one
CID 101242877
N-[(2R)-1,1-dihydroxy-3-sulfanylpropan-2-yl]acetamide;(5R,9R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 86576824
(4R,9S,12S)-12,14-dihydroxy-4,8,12-trimethyl-2,13-dioxatricyclo[7.4.1.05,14]tetradecan-3-one;iron
CID 59111509
(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
(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,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one?
The IUPAC name of (1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one (CID 129439070) is (1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one.
What is the SMILES notation for (1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one?
The canonical SMILES for (1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one is C[C@@H]1CC[C@@H]2[C@H](C)C(=O)O[C@@H]3O[C@H](C)[C@H]4C[C@@H]1[C@]32OO4.
What is the InChIKey of (1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one?
The InChIKey is KDOVHMQJSIYPKZ-STZAWOOKSA-N. The full InChI is InChI=1S/C15H22O5/c1-7-4-5-10-8(2)13(16)18-14-15(10)11(7)6-12(19-20-15)9(3)17-14/h7-12,14H,4-6H2,1-3H3/t7-,8+,9-,10-,11+,12-,14+,15+/m1/s1.
What are the key properties of (1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one?
(1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one has a molecular weight of 282.34 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,7S,8R,11R,12S,13R)-2,7,11-trimethyl-3,5,14,15-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-6-one is sourced from PubChem (CID 129439070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).