(2S,3R,6Z)-2,3,6,7-tetramethyl-1,4,8-trioxacycloundec-6-ene

C12H22O3 — CID 171575829

IUPAC(2S,3R,6Z)-2,3,6,7-tetramethyl-1,4,8-trioxacycloundec-6-ene
SMILESC/C1=C(\C)OCCCO[C@@H](C)[C@@H](C)OC1
InChIInChI=1S/C12H22O3/c1-9-8-15-12(4)11(3)14-7-5-6-13-10(9)2/h11-12H,5-8H2,1-4H3/b10-9-/t11-,12+/m0/s1
InChIKeyMSYNXSCUMKCPHL-QMZLHQMTSA-N
MW214.30 g/mol
LogP2.51
Rot. Bonds

About (2S,3R,6Z)-2,3,6,7-tetramethyl-1,4,8-trioxacycloundec-6-ene

(2S,3R,6Z)-2,3,6,7-tetramethyl-1,4,8-trioxacycloundec-6-ene (PubChem CID 171575829) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (2S,3R,6Z)-2,3,6,7-tetramethyl-1,4,8-trioxacycloundec-6-ene.

Molecular Properties

Compound Name(2S,3R,6Z)-2,3,6,7-tetramethyl-1,4,8-trioxacycloundec-6-ene
PubChem CID171575829
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(2S,3R,6Z)-2,3,6,7-tetramethyl-1,4,8-trioxacycloundec-6-ene
SMILESC/C1=C(\C)OCCCO[C@@H](C)[C@@H](C)OC1
InChIInChI=1S/C12H22O3/c1-9-8-15-12(4)11(3)14-7-5-6-13-10(9)2/h11-12H,5-8H2,1-4H3/b10-9-/t11-,12+/m0/s1
InChIKeyMSYNXSCUMKCPHL-QMZLHQMTSA-N
XLogP2.51
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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methane;2-methyl-1,3-dioxane
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(2S,3R)-2,3-dimethyloxane
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(2S,3S)-N-hydroxy-2-methyloxane-3-carboxamide
CID 130892243
(3R)-2,3,4-trimethyloxepane
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(3R)-2-methyloxolane-3-carboxylic acid
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6,7-dimethyl-2,3,4,5-tetrahydro-1,4-oxazepine
CID 90942786
(4R,5S)-4,5-dimethyl-1,3-dioxolane
CID 13085378
(2R,3S)-N,2-dimethyloxan-3-amine
CID 129044536
1-[(2S,3R)-2-methyloxolan-3-yl]ethanone
CID 102014015
6,7-dimethyl-3,4,6,7-tetrahydro-2H-1,5-benzodioxepine
CID 89228504

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6Z)-2,3,6,7-tetramethyl-1,4,8-trioxacycloundec-6-ene?
The IUPAC name of (2S,3R,6Z)-2,3,6,7-tetramethyl-1,4,8-trioxacycloundec-6-ene (CID 171575829) is (2S,3R,6Z)-2,3,6,7-tetramethyl-1,4,8-trioxacycloundec-6-ene.
What is the SMILES notation for (2S,3R,6Z)-2,3,6,7-tetramethyl-1,4,8-trioxacycloundec-6-ene?
The canonical SMILES for (2S,3R,6Z)-2,3,6,7-tetramethyl-1,4,8-trioxacycloundec-6-ene is C/C1=C(\C)OCCCO[C@@H](C)[C@@H](C)OC1.
What is the InChIKey of (2S,3R,6Z)-2,3,6,7-tetramethyl-1,4,8-trioxacycloundec-6-ene?
The InChIKey is MSYNXSCUMKCPHL-QMZLHQMTSA-N. The full InChI is InChI=1S/C12H22O3/c1-9-8-15-12(4)11(3)14-7-5-6-13-10(9)2/h11-12H,5-8H2,1-4H3/b10-9-/t11-,12+/m0/s1.
What are the key properties of (2S,3R,6Z)-2,3,6,7-tetramethyl-1,4,8-trioxacycloundec-6-ene?
(2S,3R,6Z)-2,3,6,7-tetramethyl-1,4,8-trioxacycloundec-6-ene has a molecular weight of 214.30 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,6Z)-2,3,6,7-tetramethyl-1,4,8-trioxacycloundec-6-ene is sourced from PubChem (CID 171575829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).