1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxyethoxymethoxy)-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C39H56O17 — CID 67755790

IUPAC1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxyethoxymethoxy)-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESC=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(OC(=O)OCCCCCCCCC)C2OCOCCOC)C(OC(C)=O)C(C)Cc1ccccc1
InChIInChI=1S/C39H56O17/c1-6-7-8-9-10-11-15-20-51-36(47)54-31-30(52-24-50-22-21-49-5)37(55-32(33(41)42)38(48,34(43)44)39(31,56-37)35(45)46)19-18-25(2)29(53-27(4)40)26(3)23-28-16-13-12-14-17-28/h12-14,16-17,26,29-32,48H,2,6-11,15,18-24H2,1,3-5H3,(H,41,42)(H,43,44)(H,45,46)
InChIKeyKEADFLKOHNTCOI-UHFFFAOYSA-N
MW796.86 g/mol
LogP4.26
Rot. Bonds26

About 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxyethoxymethoxy)-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxyethoxymethoxy)-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 67755790) has the molecular formula C39H56O17 and a molecular weight of 796.86 g/mol. Its IUPAC name is 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxyethoxymethoxy)-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxyethoxymethoxy)-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
PubChem CID67755790
Molecular FormulaC39H56O17
Molecular Weight796.86 g/mol
Exact Mass796.35
IUPAC Name1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxyethoxymethoxy)-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESC=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(OC(=O)OCCCCCCCCC)C2OCOCCOC)C(OC(C)=O)C(C)Cc1ccccc1
InChIInChI=1S/C39H56O17/c1-6-7-8-9-10-11-15-20-51-36(47)54-31-30(52-24-50-22-21-49-5)37(55-32(33(41)42)38(48,34(43)44)39(31,56-37)35(45)46)19-18-25(2)29(53-27(4)40)26(3)23-28-16-13-12-14-17-28/h12-14,16-17,26,29-32,48H,2,6-11,15,18-24H2,1,3-5H3,(H,41,42)(H,43,44)(H,45,46)
InChIKeyKEADFLKOHNTCOI-UHFFFAOYSA-N
XLogP4.26
TPSA240.11 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.86
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxyethoxymethoxy)-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The IUPAC name of 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxyethoxymethoxy)-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 67755790) is 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxyethoxymethoxy)-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.
What is the SMILES notation for 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxyethoxymethoxy)-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The canonical SMILES for 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxyethoxymethoxy)-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(OC(=O)OCCCCCCCCC)C2OCOCCOC)C(OC(C)=O)C(C)Cc1ccccc1.
What is the InChIKey of 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxyethoxymethoxy)-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The InChIKey is KEADFLKOHNTCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O17/c1-6-7-8-9-10-11-15-20-51-36(47)54-31-30(52-24-50-22-21-49-5)37(55-32(33(41)42)38(48,34(43)44)39(31,56-37)35(45)46)19-18-25(2)29(53-27(4)40)26(3)23-28-16-13-12-14-17-28/h12-14,16-17,26,29-32,48H,2,6-11,15,18-24H2,1,3-5H3,(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxyethoxymethoxy)-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxyethoxymethoxy)-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 796.86 g/mol, XLogP of 4.26, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl)-4-hydroxy-7-(2-methoxyethoxymethoxy)-6-nonoxycarbonyloxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 67755790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).