(1R,10R,13S)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-triene

C14H16O4 — CID 66556677

IUPAC(1R,10R,13S)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-triene
SMILESC[C@]12CC[C@H]3OCc4ccccc4[C@]3(CO1)OO2
InChIInChI=1S/C14H16O4/c1-13-7-6-12-14(9-16-13,18-17-13)11-5-3-2-4-10(11)8-15-12/h2-5,12H,6-9H2,1H3/t12-,13+,14+/m1/s1
InChIKeyOSCNMWFYVYKLTD-RDBSUJKOSA-N
MW248.28 g/mol
LogP2.27
Rot. Bonds

About (1R,10R,13S)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-triene

(1R,10R,13S)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-triene (PubChem CID 66556677) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (1R,10R,13S)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,10R,13S)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-triene
PubChem CID66556677
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(1R,10R,13S)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-triene
SMILESC[C@]12CC[C@H]3OCc4ccccc4[C@]3(CO1)OO2
InChIInChI=1S/C14H16O4/c1-13-7-6-12-14(9-16-13,18-17-13)11-5-3-2-4-10(11)8-15-12/h2-5,12H,6-9H2,1H3/t12-,13+,14+/m1/s1
InChIKeyOSCNMWFYVYKLTD-RDBSUJKOSA-N
XLogP2.27
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,10R,13R)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-trien-8-one
CID 71623807
11-methyl-10,14-dioxatetracyclo[9.2.1.01,9.02,7]tetradeca-2,4,6-triene
CID 121395463
trimethyl-[(1S)-1-methyl-3H-2-benzofuran-1-yl]silane
CID 101240367
trimethyl-(1-methyl-3H-2-benzofuran-1-yl)silane
CID 11267868
trimethyl-[(1R)-1-methyl-3H-2-benzofuran-1-yl]silane
CID 12997112
2,2-dimethyloxirane;naphthalene
CID 175358693
(1S,10S,12S)-8,12-dimethyl-11,13,14-trioxatetracyclo[10.2.2.01,10.02,7]hexadeca-2,4,6,8-tetraene
CID 134927955
spiro[1H-2-benzofuran-3,5'-bicyclo[2.2.2]octane]-2'-ol
CID 154062038
N,N-diethylspiro[1H-2-benzofuran-3,4'-cyclohexane]-1'-amine
CID 20562141
(3S,4R)-3-(trifluoromethyl)spiro[2,3-dihydro-1H-naphthalene-4,2'-oxolane]
CID 132915639
4,4-dimethylspiro[1,3-dioxane-2,3'-1,5-dihydro-2,4-benzodioxepine]
CID 163464661
spiro[1,3-dihydroisochromene-4,3'-oxirane]-2'-carbonitrile
CID 21437901

Frequently Asked Questions

What is the IUPAC name of (1R,10R,13S)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-triene?
The IUPAC name of (1R,10R,13S)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-triene (CID 66556677) is (1R,10R,13S)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-triene.
What is the SMILES notation for (1R,10R,13S)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-triene?
The canonical SMILES for (1R,10R,13S)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-triene is C[C@]12CC[C@H]3OCc4ccccc4[C@]3(CO1)OO2.
What is the InChIKey of (1R,10R,13S)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-triene?
The InChIKey is OSCNMWFYVYKLTD-RDBSUJKOSA-N. The full InChI is InChI=1S/C14H16O4/c1-13-7-6-12-14(9-16-13,18-17-13)11-5-3-2-4-10(11)8-15-12/h2-5,12H,6-9H2,1H3/t12-,13+,14+/m1/s1.
What are the key properties of (1R,10R,13S)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-triene?
(1R,10R,13S)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-triene has a molecular weight of 248.28 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,13S)-13-methyl-9,14,15,17-tetraoxatetracyclo[11.2.2.01,10.02,7]heptadeca-2,4,6-triene is sourced from PubChem (CID 66556677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).