(1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine

C13H25NO6 — CID 101155053

IUPAC(1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@@H](OCOC)C(C)=C[C@@H]1N
InChIInChI=1S/C13H25NO6/c1-9-5-10(14)12(19-7-16-3)13(20-8-17-4)11(9)18-6-15-2/h5,10-13H,6-8,14H2,1-4H3/t10-,11-,12-,13-/m0/s1
InChIKeyISPPAXCMIHRTQU-CYDGBPFRSA-N
MW291.34 g/mol
LogP0.24
Rot. Bonds9

About (1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine

(1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine (PubChem CID 101155053) has the molecular formula C13H25NO6 and a molecular weight of 291.34 g/mol. Its IUPAC name is (1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine.

Molecular Properties

Compound Name(1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
PubChem CID101155053
Molecular FormulaC13H25NO6
Molecular Weight291.34 g/mol
Exact Mass291.17
IUPAC Name(1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
SMILESCOCO[C@@H]1[C@@H](OCOC)[C@@H](OCOC)C(C)=C[C@@H]1N
InChIInChI=1S/C13H25NO6/c1-9-5-10(14)12(19-7-16-3)13(20-8-17-4)11(9)18-6-15-2/h5,10-13H,6-8,14H2,1-4H3/t10-,11-,12-,13-/m0/s1
InChIKeyISPPAXCMIHRTQU-CYDGBPFRSA-N
XLogP0.24
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,4R,5S)-2-bromo-4,5-bis(methoxymethoxy)cyclohex-2-en-1-amine
CID 102382177
(3aS,4S,7R,7aS)-7-(methoxymethoxy)-6-(methoxymethoxymethyl)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-amine
CID 10542463
(1S,2R,3R,6S)-6-amino-3-(methoxymethoxy)-4-(methoxymethoxymethyl)cyclohex-4-ene-1,2-diol
CID 10825422
(3aR,6R,6aS)-4-(methoxymethoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-amine
CID 11138928
(1R,4R,5S,6R)-2-bromo-4,5,6-tris(methoxymethoxy)cyclohex-2-en-1-amine
CID 17755074
[(1R,2R,5R,6R)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate
CID 101155040
[(1S,2R,5S,6S)-5,6-diacetyloxy-2-amino-4-methylcyclohex-3-en-1-yl] acetate
CID 101155041
(3R,4R,5R,6R)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene
CID 101155046
(3R,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene
CID 101155047
(3S,4R,5R,6R)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene
CID 101155048
(3S,4S,5S,6S)-3-azido-4,5,6-tris(methoxymethoxy)-1-methylcyclohexene
CID 101155049
(1R,4R,5R,6R)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine
CID 101155050

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine?
The IUPAC name of (1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine (CID 101155053) is (1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine.
What is the SMILES notation for (1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine?
The canonical SMILES for (1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine is COCO[C@@H]1[C@@H](OCOC)[C@@H](OCOC)C(C)=C[C@@H]1N.
What is the InChIKey of (1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine?
The InChIKey is ISPPAXCMIHRTQU-CYDGBPFRSA-N. The full InChI is InChI=1S/C13H25NO6/c1-9-5-10(14)12(19-7-16-3)13(20-8-17-4)11(9)18-6-15-2/h5,10-13H,6-8,14H2,1-4H3/t10-,11-,12-,13-/m0/s1.
What are the key properties of (1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine?
(1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine has a molecular weight of 291.34 g/mol, XLogP of 0.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,6S)-4,5,6-tris(methoxymethoxy)-3-methylcyclohex-2-en-1-amine is sourced from PubChem (CID 101155053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).