4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

C26H34O12 — CID 11757149

IUPAC4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILES[2H]C([2H])([2H])OC(=O)[C@H]1O[C@@]2(CCC(=C)C(O)C(C)Cc3ccccc3)O[C@](C(=O)OC([2H])([2H])[2H])([C@H](O)[C@H]2O)[C@]1(O)C(=O)OC
InChIInChI=1S/C26H34O12/c1-14(17(27)15(2)13-16-9-7-6-8-10-16)11-12-24-18(28)19(29)26(38-24,23(32)36-5)25(33,22(31)35-4)20(37-24)21(30)34-3/h6-10,15,17-20,27-29,33H,1,11-13H2,2-5H3/t15?,17?,18-,19-,20-,24+,25-,26+/m1/s1/i3D3,5D3
InChIKeyJOMXWWVMXZYQSE-PVOJSRHNSA-N
MW544.58 g/mol
LogP-0.60
Rot. Bonds12

About 4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate

4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (PubChem CID 11757149) has the molecular formula C26H34O12 and a molecular weight of 544.58 g/mol. Its IUPAC name is 4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
PubChem CID11757149
Molecular FormulaC26H34O12
Molecular Weight544.58 g/mol
Exact Mass544.24
IUPAC Name4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
SMILES[2H]C([2H])([2H])OC(=O)[C@H]1O[C@@]2(CCC(=C)C(O)C(C)Cc3ccccc3)O[C@](C(=O)OC([2H])([2H])[2H])([C@H](O)[C@H]2O)[C@]1(O)C(=O)OC
InChIInChI=1S/C26H34O12/c1-14(17(27)15(2)13-16-9-7-6-8-10-16)11-12-24-18(28)19(29)26(38-24,23(32)36-5)25(33,22(31)35-4)20(37-24)21(30)34-3/h6-10,15,17-20,27-29,33H,1,11-13H2,2-5H3/t15?,17?,18-,19-,20-,24+,25-,26+/m1/s1/i3D3,5D3
InChIKeyJOMXWWVMXZYQSE-PVOJSRHNSA-N
XLogP-0.60
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate with MolForge

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Related Compounds

1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 19104621
trimethyl (6R,7R)-6-benzoyloxy-4,7-dihydroxy-1-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 134956110
(1S,3S,4S,5R,6R,7R)-6-[(4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 162985102
(1S,3S,4S,5R,6R,7R)-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-1-[(4S,5R)-4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 10258692
1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-methoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 67755740
(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-methoxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 10415201
[(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-4,5-bis(methoxycarbonyl)-2,8-dioxabicyclo[3.2.1]octane-3-carbonyl]oxymethylidene-dimethylazanium
CID 11765895
(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,6,7-trihydroxy-4-methoxycarbonyl-3-(2-methyltetrazol-5-yl)-2,8-dioxabicyclo[3.2.1]octane-5-carboxylic acid
CID 10054136
3-O-[(E)-1-aminoethylideneamino] 4-O,5-O-dimethyl (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 10055990
(1S,3R,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-3-(aminomethyl)-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid
CID 10649712
(1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4,7-dihydroxy-6-(3-methylbutanoyloxy)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 10484024
tritert-butyl (1R,3S,4S,5S,6R,7R)-1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxypropan-2-yloxy)-6-propanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate
CID 10056317

Frequently Asked Questions

What is the IUPAC name of 4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The IUPAC name of 4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate (CID 11757149) is 4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate.
What is the SMILES notation for 4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The canonical SMILES for 4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is [2H]C([2H])([2H])OC(=O)[C@H]1O[C@@]2(CCC(=C)C(O)C(C)Cc3ccccc3)O[C@](C(=O)OC([2H])([2H])[2H])([C@H](O)[C@H]2O)[C@]1(O)C(=O)OC.
What is the InChIKey of 4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
The InChIKey is JOMXWWVMXZYQSE-PVOJSRHNSA-N. The full InChI is InChI=1S/C26H34O12/c1-14(17(27)15(2)13-16-9-7-6-8-10-16)11-12-24-18(28)19(29)26(38-24,23(32)36-5)25(33,22(31)35-4)20(37-24)21(30)34-3/h6-10,15,17-20,27-29,33H,1,11-13H2,2-5H3/t15?,17?,18-,19-,20-,24+,25-,26+/m1/s1/i3D3,5D3.
What are the key properties of 4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate?
4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate has a molecular weight of 544.58 g/mol, XLogP of -0.60, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-methyl 3-O,5-O-bis(trideuteriomethyl) (1S,3S,4S,5R,6R,7R)-4,6,7-trihydroxy-1-(4-hydroxy-5-methyl-3-methylidene-6-phenylhexyl)-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylate is sourced from PubChem (CID 11757149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).