[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate

C21H32O11 — CID 162867015

IUPAC[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate
SMILESC=C(C)C1CC=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)CC1
InChIInChI=1S/C21H32O11/c1-9(2)10-3-5-11(6-4-10)19(28)32-21-18(27)16(25)15(24)13(31-21)8-30-20-17(26)14(23)12(22)7-29-20/h5,10,12-18,20-27H,1,3-4,6-8H2,2H3
InChIKeyKQXMDESMTLNXQS-UHFFFAOYSA-N
MW460.48 g/mol
LogP-1.90
Rot. Bonds6

About [3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate

[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate (PubChem CID 162867015) has the molecular formula C21H32O11 and a molecular weight of 460.48 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate.

Molecular Properties

Compound Name[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate
PubChem CID162867015
Molecular FormulaC21H32O11
Molecular Weight460.48 g/mol
Exact Mass460.19
IUPAC Name[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate
SMILESC=C(C)C1CC=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)CC1
InChIInChI=1S/C21H32O11/c1-9(2)10-3-5-11(6-4-10)19(28)32-21-18(27)16(25)15(24)13(31-21)8-30-20-17(26)14(23)12(22)7-29-20/h5,10,12-18,20-27H,1,3-4,6-8H2,2H3
InChIKeyKQXMDESMTLNXQS-UHFFFAOYSA-N
XLogP-1.90
TPSA175.37 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500460.48
LogP ≤ 5-1.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] benzoate
CID 102478995
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate
CID 124905075
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] 2,6,6-trimethylcyclohexene-1-carboxylate
CID 100854686
(2R,3R,4S,5S,6R)-2-ethoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 90479210
(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 91847673
(2R,3R,4S,5S,6R)-6-[[(4S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
CID 52940241
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
CID 101488418
methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxybenzoate
CID 11757982
1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone
CID 154497149
1-[4-methoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone
CID 5320381
(2R,3R,4S,5S,6R)-2-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]methoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 163058618
(2R,3R,4S,5S,6R)-2-[(1Z)-2,6-dimethylhepta-1,5-dienoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 162925122

Frequently Asked Questions

What is the IUPAC name of [3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate?
The IUPAC name of [3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate (CID 162867015) is [3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate.
What is the SMILES notation for [3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate?
The canonical SMILES for [3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate is C=C(C)C1CC=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)CC1.
What is the InChIKey of [3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate?
The InChIKey is KQXMDESMTLNXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O11/c1-9(2)10-3-5-11(6-4-10)19(28)32-21-18(27)16(25)15(24)13(31-21)8-30-20-17(26)14(23)12(22)7-29-20/h5,10,12-18,20-27H,1,3-4,6-8H2,2H3.
What are the key properties of [3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate?
[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate has a molecular weight of 460.48 g/mol, XLogP of -1.90, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate is sourced from PubChem (CID 162867015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).