(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C35H48O15 — CID 139587327

IUPAC(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESC=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC(O)C(C)CC(C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C35H48O15/c1-7-18(2)15-20(4)24(37)17-25(38)48-28-27(39)33(49-29(30(40)41)34(46,31(42)43)35(28,50-33)32(44)45)14-13-19(3)26(47-22(6)36)21(5)16-23-11-9-8-10-12-23/h8-12,18,20-21,24,26-29,37,39,46H,3,7,13-17H2,1-2,4-6H3,(H,40,41)(H,42,43)(H,44,45)/t18?,20?,21-,24?,26-,27-,28-,29-,33+,34-,35+/m1/s1
InChIKeyJYRMLCBMOCHFFR-ZZZXDPEISA-N
MW708.75 g/mol
LogP2.08
Rot. Bonds18

About (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 139587327) has the molecular formula C35H48O15 and a molecular weight of 708.75 g/mol. Its IUPAC name is (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

Compound Name(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
PubChem CID139587327
Molecular FormulaC35H48O15
Molecular Weight708.75 g/mol
Exact Mass708.30
IUPAC Name(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SMILESC=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC(O)C(C)CC(C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1
InChIInChI=1S/C35H48O15/c1-7-18(2)15-20(4)24(37)17-25(38)48-28-27(39)33(49-29(30(40)41)34(46,31(42)43)35(28,50-33)32(44)45)14-13-19(3)26(47-22(6)36)21(5)16-23-11-9-8-10-12-23/h8-12,18,20-21,24,26-29,37,39,46H,3,7,13-17H2,1-2,4-6H3,(H,40,41)(H,42,43)(H,44,45)/t18?,20?,21-,24?,26-,27-,28-,29-,33+,34-,35+/m1/s1
InChIKeyJYRMLCBMOCHFFR-ZZZXDPEISA-N
XLogP2.08
TPSA243.65 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.75
LogP ≤ 52.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-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 (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The IUPAC name of (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 139587327) is (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-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-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The canonical SMILES for (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is C=C(CC[C@]12O[C@H](C(=O)O)[C@@](O)(C(=O)O)[C@](C(=O)O)(O1)[C@H](OC(=O)CC(O)C(C)CC(C)CC)[C@H]2O)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1.
What is the InChIKey of (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
The InChIKey is JYRMLCBMOCHFFR-ZZZXDPEISA-N. The full InChI is InChI=1S/C35H48O15/c1-7-18(2)15-20(4)24(37)17-25(38)48-28-27(39)33(49-29(30(40)41)34(46,31(42)43)35(28,50-33)32(44)45)14-13-19(3)26(47-22(6)36)21(5)16-23-11-9-8-10-12-23/h8-12,18,20-21,24,26-29,37,39,46H,3,7,13-17H2,1-2,4-6H3,(H,40,41)(H,42,43)(H,44,45)/t18?,20?,21-,24?,26-,27-,28-,29-,33+,34-,35+/m1/s1.
What are the key properties of (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 708.75 g/mol, XLogP of 2.08, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-6-(3-hydroxy-4,6-dimethyloctanoyl)oxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 139587327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).