(1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C36H50O14 — CID 23376020

IUPAC(1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCC(OC(C)=O)C(C)C/C=C/c3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIInChI=1S/C36H50O14/c1-4-5-6-7-8-9-13-21-27(38)48-29-28(39)34(49-30(31(40)41)35(46,32(42)43)36(29,50-34)33(44)45)22-15-20-26(47-24(3)37)23(2)16-14-19-25-17-11-10-12-18-25/h10-12,14,17-19,23,26,28-30,39,46H,4-9,13,15-16,20-22H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)/b19-14+/t23?,26?,28-,29-,30-,34+,35-,36+/m1/s1
InChIKeyWDLYATMIWWDJQY-FYSMYQDTSA-N
MW706.78 g/mol
LogP4.09
Rot. Bonds21

About (1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

(1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 23376020) has the molecular formula C36H50O14 and a molecular weight of 706.78 g/mol. Its IUPAC name is (1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name(1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
PubChem CID23376020
Molecular FormulaC36H50O14
Molecular Weight706.78 g/mol
Exact Mass706.32
IUPAC Name(1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCC(OC(C)=O)C(C)C/C=C/c3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2
InChIInChI=1S/C36H50O14/c1-4-5-6-7-8-9-13-21-27(38)48-29-28(39)34(49-30(31(40)41)35(46,32(42)43)36(29,50-34)33(44)45)22-15-20-26(47-24(3)37)23(2)16-14-19-25-17-11-10-12-18-25/h10-12,14,17-19,23,26,28-30,39,46H,4-9,13,15-16,20-22H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)/b19-14+/t23?,26?,28-,29-,30-,34+,35-,36+/m1/s1
InChIKeyWDLYATMIWWDJQY-FYSMYQDTSA-N
XLogP4.09
TPSA223.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.78
LogP ≤ 54.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid with MolForge

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Related Compounds

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zaragozic acid B
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Zaragozic Acid D
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CID 9853075
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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The IUPAC name of (1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 23376020) is (1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.
What is the SMILES notation for (1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The canonical SMILES for (1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is CCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@]2(CCCC(OC(C)=O)C(C)C/C=C/c3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@]1(C(=O)O)O2.
What is the InChIKey of (1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The InChIKey is WDLYATMIWWDJQY-FYSMYQDTSA-N. The full InChI is InChI=1S/C36H50O14/c1-4-5-6-7-8-9-13-21-27(38)48-29-28(39)34(49-30(31(40)41)35(46,32(42)43)36(29,50-34)33(44)45)22-15-20-26(47-24(3)37)23(2)16-14-19-25-17-11-10-12-18-25/h10-12,14,17-19,23,26,28-30,39,46H,4-9,13,15-16,20-22H2,1-3H3,(H,40,41)(H,42,43)(H,44,45)/b19-14+/t23?,26?,28-,29-,30-,34+,35-,36+/m1/s1.
What are the key properties of (1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
(1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 706.78 g/mol, XLogP of 4.09, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R,6R,7R)-1-[(E)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-6-decanoyloxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 23376020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).