[7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate

C34H60O15 — CID 139587267

IUPAC[7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate
SMILESCC(=O)OC(CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(C)(O)CCC=C(C)C)C(C)=CCO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)COCC=C(C)C
InChIInChI=1S/C34H60O15/c1-19(2)9-8-12-34(7,44)27(49-33-31(43)30(42)29(41)26(17-36)48-33)15-25(47-22(6)37)21(5)11-14-46-32(28(40)23(38)16-35)24(39)18-45-13-10-20(3)4/h9-11,23-33,35-36,38-44H,8,12-18H2,1-7H3/t23-,24-,25?,26-,27?,28-,29-,30+,31+,32-,33+,34?/m1/s1
InChIKeyUOOFXJVJPNMEGM-RAJJELJMSA-N
MW708.84 g/mol
LogP-0.62
Rot. Bonds22

About [7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate

[7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate (PubChem CID 139587267) has the molecular formula C34H60O15 and a molecular weight of 708.84 g/mol. Its IUPAC name is [7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate.

Molecular Properties

Compound Name[7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate
PubChem CID139587267
Molecular FormulaC34H60O15
Molecular Weight708.84 g/mol
Exact Mass708.39
IUPAC Name[7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate
SMILESCC(=O)OC(CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(C)(O)CCC=C(C)C)C(C)=CCO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)COCC=C(C)C
InChIInChI=1S/C34H60O15/c1-19(2)9-8-12-34(7,44)27(49-33-31(43)30(42)29(41)26(17-36)48-33)15-25(47-22(6)37)21(5)11-14-46-32(28(40)23(38)16-35)24(39)18-45-13-10-20(3)4/h9-11,23-33,35-36,38-44H,8,12-18H2,1-7H3/t23-,24-,25?,26-,27?,28-,29-,30+,31+,32-,33+,34?/m1/s1
InChIKeyUOOFXJVJPNMEGM-RAJJELJMSA-N
XLogP-0.62
TPSA245.29 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.84
LogP ≤ 5-0.62
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate?
The IUPAC name of [7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate (CID 139587267) is [7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate.
What is the SMILES notation for [7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate?
The canonical SMILES for [7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate is CC(=O)OC(CC(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(C)(O)CCC=C(C)C)C(C)=CCO[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)COCC=C(C)C.
What is the InChIKey of [7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate?
The InChIKey is UOOFXJVJPNMEGM-RAJJELJMSA-N. The full InChI is InChI=1S/C34H60O15/c1-19(2)9-8-12-34(7,44)27(49-33-31(43)30(42)29(41)26(17-36)48-33)15-25(47-22(6)37)21(5)11-14-46-32(28(40)23(38)16-35)24(39)18-45-13-10-20(3)4/h9-11,23-33,35-36,38-44H,8,12-18H2,1-7H3/t23-,24-,25?,26-,27?,28-,29-,30+,31+,32-,33+,34?/m1/s1.
What are the key properties of [7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate?
[7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate has a molecular weight of 708.84 g/mol, XLogP of -0.62, 22 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [7-hydroxy-3,7,11-trimethyl-1-[(2R,3R,4R,5R)-2,4,5,6-tetrahydroxy-1-(3-methylbut-2-enoxy)hexan-3-yl]oxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydodeca-2,10-dien-4-yl] acetate is sourced from PubChem (CID 139587267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).