(1S,6R,9S,12S)-12-methoxy-9-(methoxymethyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

C13H22O5 — CID 10106564

IUPAC(1S,6R,9S,12S)-12-methoxy-9-(methoxymethyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESCOC[C@]12CC[C@H]3CCCC[C@@]3(OO1)[C@@H](OC)O2
InChIInChI=1S/C13H22O5/c1-14-9-12-8-6-10-5-3-4-7-13(10,18-17-12)11(15-2)16-12/h10-11H,3-9H2,1-2H3/t10-,11+,12+,13+/m1/s1
InChIKeyGBMMPBGPTQWUQC-VOAKCMCISA-N
MW258.31 g/mol
LogP2.00
Rot. Bonds3

About (1S,6R,9S,12S)-12-methoxy-9-(methoxymethyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane

(1S,6R,9S,12S)-12-methoxy-9-(methoxymethyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (PubChem CID 10106564) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (1S,6R,9S,12S)-12-methoxy-9-(methoxymethyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.

Molecular Properties

Compound Name(1S,6R,9S,12S)-12-methoxy-9-(methoxymethyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
PubChem CID10106564
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(1S,6R,9S,12S)-12-methoxy-9-(methoxymethyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
SMILESCOC[C@]12CC[C@H]3CCCC[C@@]3(OO1)[C@@H](OC)O2
InChIInChI=1S/C13H22O5/c1-14-9-12-8-6-10-5-3-4-7-13(10,18-17-12)11(15-2)16-12/h10-11H,3-9H2,1-2H3/t10-,11+,12+,13+/m1/s1
InChIKeyGBMMPBGPTQWUQC-VOAKCMCISA-N
XLogP2.00
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R,9S,12S)-9-ethenyl-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 10538020
(1S,6R,9S,12R)-9-(4-chlorophenyl)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 10734811
[4-[(1S,6R,9S,12S)-12-methoxy-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-9-yl]phenyl]methyl acetate
CID 10808625
[4-[[(1S,6R,8R,9R,12S)-12-methoxy-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecan-8-yl]methyl]phenyl]methanol
CID 10569746
3-cyclohexyl-3-(methoxymethyl)-1,5-dioxaspiro[5.11]heptadecane
CID 86682639
7a-(methoxymethyl)-3,3a,4,5,6,7-hexahydro-1H-isoindol-2-amine
CID 121204312
9-methoxy-6-(methoxymethyl)-8-methyl-7-oxabicyclo[4.2.1]nonane
CID 167547824
3-cyclohexyl-3-(methoxymethyl)-1,9-dioxaspiro[3.5]nonane
CID 86682661
CID 153035258
CID 153035258
(1S,6R,9S,12R)-12-(4-chlorophenyl)sulfonyl-9-methyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 10384692
4-cyclohexyl-4-(methoxymethyl)piperidine;hydrochloride
CID 70129045
(1S,6R,9R,12R)-9-methyl-12-phenylsulfanyl-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane
CID 10518754

Frequently Asked Questions

What is the IUPAC name of (1S,6R,9S,12S)-12-methoxy-9-(methoxymethyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The IUPAC name of (1S,6R,9S,12S)-12-methoxy-9-(methoxymethyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane (CID 10106564) is (1S,6R,9S,12S)-12-methoxy-9-(methoxymethyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane.
What is the SMILES notation for (1S,6R,9S,12S)-12-methoxy-9-(methoxymethyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The canonical SMILES for (1S,6R,9S,12S)-12-methoxy-9-(methoxymethyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is COC[C@]12CC[C@H]3CCCC[C@@]3(OO1)[C@@H](OC)O2.
What is the InChIKey of (1S,6R,9S,12S)-12-methoxy-9-(methoxymethyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
The InChIKey is GBMMPBGPTQWUQC-VOAKCMCISA-N. The full InChI is InChI=1S/C13H22O5/c1-14-9-12-8-6-10-5-3-4-7-13(10,18-17-12)11(15-2)16-12/h10-11H,3-9H2,1-2H3/t10-,11+,12+,13+/m1/s1.
What are the key properties of (1S,6R,9S,12S)-12-methoxy-9-(methoxymethyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane?
(1S,6R,9S,12S)-12-methoxy-9-(methoxymethyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane has a molecular weight of 258.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9S,12S)-12-methoxy-9-(methoxymethyl)-10,11,13-trioxatricyclo[7.2.2.01,6]tridecane is sourced from PubChem (CID 10106564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).