[3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate

C19H27NO6 — CID 166906862

IUPAC[3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate
SMILESC=C(C)C1CC(Oc2ccc(COC(C)=O)cc2NC)C(O)C(O)C1O
InChIInChI=1S/C19H27NO6/c1-10(2)13-8-16(18(23)19(24)17(13)22)26-15-6-5-12(7-14(15)20-4)9-25-11(3)21/h5-7,13,16-20,22-24H,1,8-9H2,2-4H3
InChIKeyBFZLVNNUXUYANZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.22
Rot. Bonds6

About [3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate

[3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate (PubChem CID 166906862) has the molecular formula C19H27NO6 and a molecular weight of 365.43 g/mol. Its IUPAC name is [3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate.

Molecular Properties

Compound Name[3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate
PubChem CID166906862
Molecular FormulaC19H27NO6
Molecular Weight365.43 g/mol
Exact Mass365.18
IUPAC Name[3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate
SMILESC=C(C)C1CC(Oc2ccc(COC(C)=O)cc2NC)C(O)C(O)C1O
InChIInChI=1S/C19H27NO6/c1-10(2)13-8-16(18(23)19(24)17(13)22)26-15-6-5-12(7-14(15)20-4)9-25-11(3)21/h5-7,13,16-20,22-24H,1,8-9H2,2-4H3
InChIKeyBFZLVNNUXUYANZ-UHFFFAOYSA-N
XLogP1.22
TPSA108.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate?
The IUPAC name of [3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate (CID 166906862) is [3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate.
What is the SMILES notation for [3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate?
The canonical SMILES for [3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate is C=C(C)C1CC(Oc2ccc(COC(C)=O)cc2NC)C(O)C(O)C1O.
What is the InChIKey of [3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate?
The InChIKey is BFZLVNNUXUYANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6/c1-10(2)13-8-16(18(23)19(24)17(13)22)26-15-6-5-12(7-14(15)20-4)9-25-11(3)21/h5-7,13,16-20,22-24H,1,8-9H2,2-4H3.
What are the key properties of [3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate?
[3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate has a molecular weight of 365.43 g/mol, XLogP of 1.22, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylamino)-4-(2,3,4-trihydroxy-5-prop-1-en-2-ylcyclohexyl)oxyphenyl]methyl acetate is sourced from PubChem (CID 166906862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).