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

C34H46O14 — CID 163021880

IUPAC(1R,3S,4S,5S,6R,7R)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@H](C)C/C=C/c3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@]1(C(=O)O)O2
InChIInChI=1S/C34H46O14/c1-4-5-6-7-11-19-25(36)46-27-26(37)32(47-28(29(38)39)33(44,30(40)41)34(27,48-32)31(42)43)20-13-18-24(45-22(3)35)21(2)14-12-17-23-15-9-8-10-16-23/h8-10,12,15-17,21,24,26-28,37,44H,4-7,11,13-14,18-20H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/b17-12+/t21-,24-,26-,27-,28-,32-,33-,34-/m1/s1
InChIKeyCGQGIYLITCUENM-WDEGMBGKSA-N
MW678.73 g/mol
LogP3.31
Rot. Bonds19

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

(1R,3S,4S,5S,6R,7R)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 163021880) has the molecular formula C34H46O14 and a molecular weight of 678.73 g/mol. Its IUPAC name is (1R,3S,4S,5S,6R,7R)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name(1R,3S,4S,5S,6R,7R)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
PubChem CID163021880
Molecular FormulaC34H46O14
Molecular Weight678.73 g/mol
Exact Mass678.29
IUPAC Name(1R,3S,4S,5S,6R,7R)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@H](C)C/C=C/c3ccccc3)O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@@]1(C(=O)O)O2
InChIInChI=1S/C34H46O14/c1-4-5-6-7-11-19-25(36)46-27-26(37)32(47-28(29(38)39)33(44,30(40)41)34(27,48-32)31(42)43)20-13-18-24(45-22(3)35)21(2)14-12-17-23-15-9-8-10-16-23/h8-10,12,15-17,21,24,26-28,37,44H,4-7,11,13-14,18-20H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/b17-12+/t21-,24-,26-,27-,28-,32-,33-,34-/m1/s1
InChIKeyCGQGIYLITCUENM-WDEGMBGKSA-N
XLogP3.31
TPSA223.42 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.73
LogP ≤ 53.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5S,6R,7R)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The IUPAC name of (1R,3S,4S,5S,6R,7R)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 163021880) is (1R,3S,4S,5S,6R,7R)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.
What is the SMILES notation for (1R,3S,4S,5S,6R,7R)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The canonical SMILES for (1R,3S,4S,5S,6R,7R)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@]2(CCC[C@@H](OC(C)=O)[C@H](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 (1R,3S,4S,5S,6R,7R)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The InChIKey is CGQGIYLITCUENM-WDEGMBGKSA-N. The full InChI is InChI=1S/C34H46O14/c1-4-5-6-7-11-19-25(36)46-27-26(37)32(47-28(29(38)39)33(44,30(40)41)34(27,48-32)31(42)43)20-13-18-24(45-22(3)35)21(2)14-12-17-23-15-9-8-10-16-23/h8-10,12,15-17,21,24,26-28,37,44H,4-7,11,13-14,18-20H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)/b17-12+/t21-,24-,26-,27-,28-,32-,33-,34-/m1/s1.
What are the key properties of (1R,3S,4S,5S,6R,7R)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
(1R,3S,4S,5S,6R,7R)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 678.73 g/mol, XLogP of 3.31, 19 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,5S,6R,7R)-1-[(E,4R,5R)-4-acetyloxy-5-methyl-8-phenyloct-7-enyl]-4,7-dihydroxy-6-octanoyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 163021880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).