(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

C30H42O11 — CID 157278600

IUPAC(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
SMILESC=C1C(=O)OC2O[C@]3(C)CCC4C(C)CCC1C24OO3.C=C1C2CCC(C)C3CC[C@]4(C)OOC23C(O[C@@H]1OO)O4
InChIInChI=1S/C15H22O6.C15H20O5/c1-8-4-5-11-9(2)12(19-16)17-13-15(11)10(8)6-7-14(3,18-13)20-21-15;1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8,10-13,16H,2,4-7H2,1,3H3;8,10-11,13H,2,4-7H2,1,3H3/t8?,10?,11?,12-,13?,14+,15?;8?,10?,11?,13?,14-,15?/m10/s1
InChIKeyAZJXHAULBQOBSU-OSEXBVRKSA-N
MW578.66 g/mol
LogP4.92
Rot. Bonds1

About (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

(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 (PubChem CID 157278600) has the molecular formula C30H42O11 and a molecular weight of 578.66 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157278600
Molecular FormulaC30H42O11
Molecular Weight578.66 g/mol
Exact Mass578.27
IUPAC Name(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
SMILESC=C1C(=O)OC2O[C@]3(C)CCC4C(C)CCC1C24OO3.C=C1C2CCC(C)C3CC[C@]4(C)OOC23C(O[C@@H]1OO)O4
InChIInChI=1S/C15H22O6.C15H20O5/c1-8-4-5-11-9(2)12(19-16)17-13-15(11)10(8)6-7-14(3,18-13)20-21-15;1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8,10-13,16H,2,4-7H2,1,3H3;8,10-11,13H,2,4-7H2,1,3H3/t8?,10?,11?,12-,13?,14+,15?;8?,10?,11?,13?,14-,15?/m10/s1
InChIKeyAZJXHAULBQOBSU-OSEXBVRKSA-N
XLogP4.92
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (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 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
1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
CID 500364
(4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
CID 161446365
(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
(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
(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
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
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C(=O)OC2O[C@]3(C)CCC4C(C)CCC1C24OO3.C=C1C2CCC(C)C3CC[C@]4(C)OOC23C(O[C@@H]1OO)O4.
What is the InChIKey of (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?
The InChIKey is AZJXHAULBQOBSU-OSEXBVRKSA-N. The full InChI is InChI=1S/C15H22O6.C15H20O5/c1-8-4-5-11-9(2)12(19-16)17-13-15(11)10(8)6-7-14(3,18-13)20-21-15;1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8,10-13,16H,2,4-7H2,1,3H3;8,10-11,13H,2,4-7H2,1,3H3/t8?,10?,11?,12-,13?,14+,15?;8?,10?,11?,13?,14-,15?/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 578.66 g/mol, XLogP of 4.92, 1 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157278600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).