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

C14H20O5 — CID 10378335

IUPAC(1S,4S,5R,8R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-one
SMILESC[C@@H]1CC[C@H]2C(=O)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C14H20O5/c1-8-3-4-10-11(15)7-16-12-14(10)9(8)5-6-13(2,17-12)18-19-14/h8-10,12H,3-7H2,1-2H3/t8-,9+,10+,12-,13+,14-/m1/s1
InChIKeyHFJBMFOATQIENK-LRZLWHNDSA-N
MW268.31 g/mol
LogP1.80
Rot. Bonds

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

(1S,4S,5R,8R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-one (PubChem CID 10378335) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1S,4S,5R,8R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-one.

Molecular Properties

Compound Name(1S,4S,5R,8R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-one
PubChem CID10378335
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(1S,4S,5R,8R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-one
SMILESC[C@@H]1CC[C@H]2C(=O)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C14H20O5/c1-8-3-4-10-11(15)7-16-12-14(10)9(8)5-6-13(2,17-12)18-19-14/h8-10,12H,3-7H2,1-2H3/t8-,9+,10+,12-,13+,14-/m1/s1
InChIKeyHFJBMFOATQIENK-LRZLWHNDSA-N
XLogP1.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(1R,5R,8S,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 166149740
(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
1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 500364
(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
(1S,4S,5R,8S,9S,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane-9-carbaldehyde
CID 73355959
(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
(1S,4S,5R,8S,9S,12S,13R)-9-hydroxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 44585451
(1R,4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-14,15,16-trioxa-11-azatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 10707967

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-one?
The IUPAC name of (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) is (1S,4S,5R,8R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-one.
What is the SMILES notation for (1S,4S,5R,8R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-one?
The canonical SMILES for (1S,4S,5R,8R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-one is C[C@@H]1CC[C@H]2C(=O)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of (1S,4S,5R,8R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-one?
The InChIKey is HFJBMFOATQIENK-LRZLWHNDSA-N. The full InChI is InChI=1S/C14H20O5/c1-8-3-4-10-11(15)7-16-12-14(10)9(8)5-6-13(2,17-12)18-19-14/h8-10,12H,3-7H2,1-2H3/t8-,9+,10+,12-,13+,14-/m1/s1.
What are the key properties of (1S,4S,5R,8R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-one?
(1S,4S,5R,8R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-one has a molecular weight of 268.31 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8R,12R,13R)-1,5-dimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-9-one is sourced from PubChem (CID 10378335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).