(1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one

C12H18O6 — CID 10945102

IUPAC(1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
SMILESCO[C@@]12CC(=O)OC[C@@](C)(O1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C12H18O6/c1-10(2)16-8-9(17-10)12(14-4)5-7(13)15-6-11(8,3)18-12/h8-9H,5-6H2,1-4H3/t8-,9+,11+,12-/m0/s1
InChIKeyVTLDZBAOAZTEDW-SPFNVWMYSA-N
MW258.27 g/mol
LogP0.58
Rot. Bonds1

About (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one

(1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one (PubChem CID 10945102) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
PubChem CID10945102
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name(1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
SMILESCO[C@@]12CC(=O)OC[C@@](C)(O1)[C@H]1OC(C)(C)O[C@H]12
InChIInChI=1S/C12H18O6/c1-10(2)16-8-9(17-10)12(14-4)5-7(13)15-6-11(8,3)18-12/h8-9H,5-6H2,1-4H3/t8-,9+,11+,12-/m0/s1
InChIKeyVTLDZBAOAZTEDW-SPFNVWMYSA-N
XLogP0.58
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one with MolForge

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Launch Full Analysis

Related Compounds

Buergerinin G
CID 11217635
(1S,5S,7R)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
CID 133561877
methyl 2-[(3aR,4S,6R,6aS)-6-(hydroxymethyl)-4-methoxy-2,2,6-trimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
CID 10880784
(1S,2S,6R,7R)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
CID 11769838
(1R,2R,6R,7R)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione
CID 11790956
(1R,2R,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one
CID 13182307
(1S,2S,6S,7S)-4,4-dimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecane-10,11-dione
CID 134883038
5-Deoxy-beta-d-ribofuranose, 1-O-methyl-2,3-O-isopropylidene-5-bis(methoxycarbonyl)methyl-
CID 540044
(1S,5R,7R)-7-methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
CID 163037239
methyl 2-[(3aS,4S,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
CID 59991786
7-Methyl-4,8,11-trioxatricyclo[5.3.1.01,5]undecan-3-one
CID 72755635
methyl 2-[(3aR,4R,6S)-4-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetate
CID 122592153

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
The IUPAC name of (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one (CID 10945102) is (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one.
What is the SMILES notation for (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
The canonical SMILES for (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one is CO[C@@]12CC(=O)OC[C@@](C)(O1)[C@H]1OC(C)(C)O[C@H]12.
What is the InChIKey of (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
The InChIKey is VTLDZBAOAZTEDW-SPFNVWMYSA-N. The full InChI is InChI=1S/C12H18O6/c1-10(2)16-8-9(17-10)12(14-4)5-7(13)15-6-11(8,3)18-12/h8-9H,5-6H2,1-4H3/t8-,9+,11+,12-/m0/s1.
What are the key properties of (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one?
(1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one has a molecular weight of 258.27 g/mol, XLogP of 0.58, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-1-methoxy-4,4,7-trimethyl-3,5,9,12-tetraoxatricyclo[5.4.1.02,6]dodecan-10-one is sourced from PubChem (CID 10945102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).