[(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate

C29H42O7 — CID 139586548

IUPAC[(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate
SMILESCC(=O)CC(C)(O)CC(=O)OCC1=CC(=O)C2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C29H42O7/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-14-29-24(31)15-23(26(33)27(29)36-29)18-35-25(32)17-28(6,34)16-22(5)30/h9,11,13,15,26-27,33-34H,7-8,10,12,14,16-18H2,1-6H3/b20-11+,21-13+/t26-,27-,28?,29?/m1/s1
InChIKeyMNXQOIADDWQXHH-FYRVNETASA-N
MW502.65 g/mol
LogP4.47
Rot. Bonds14

About [(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate

[(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate (PubChem CID 139586548) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is [(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate.

Molecular Properties

Compound Name[(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate
PubChem CID139586548
Molecular FormulaC29H42O7
Molecular Weight502.65 g/mol
Exact Mass502.29
IUPAC Name[(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate
SMILESCC(=O)CC(C)(O)CC(=O)OCC1=CC(=O)C2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C29H42O7/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-14-29-24(31)15-23(26(33)27(29)36-29)18-35-25(32)17-28(6,34)16-22(5)30/h9,11,13,15,26-27,33-34H,7-8,10,12,14,16-18H2,1-6H3/b20-11+,21-13+/t26-,27-,28?,29?/m1/s1
InChIKeyMNXQOIADDWQXHH-FYRVNETASA-N
XLogP4.47
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate with MolForge

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Related Compounds

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(E)-4-[(1R,5R,6R)-4-(acetyloxymethyl)-3-[(E)-hept-1-enyl]-5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
CID 25195250
(E)-4-[(1R,5R,6R)-3-[(1E,3E)-hepta-1,3-dienyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
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(E)-4-[(1R,5R,6R)-5-hydroxy-4-(hydroxymethyl)-2-oxo-3-[(E)-5-oxohept-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
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[(1R,5S,6R)-5-hydroxy-6-[(2E,4E,6E)-1-hydroxy-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
CID 101921796
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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate?
The IUPAC name of [(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate (CID 139586548) is [(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate.
What is the SMILES notation for [(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate?
The canonical SMILES for [(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate is CC(=O)CC(C)(O)CC(=O)OCC1=CC(=O)C2(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)O[C@@H]2[C@@H]1O.
What is the InChIKey of [(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate?
The InChIKey is MNXQOIADDWQXHH-FYRVNETASA-N. The full InChI is InChI=1S/C29H42O7/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-14-29-24(31)15-23(26(33)27(29)36-29)18-35-25(32)17-28(6,34)16-22(5)30/h9,11,13,15,26-27,33-34H,7-8,10,12,14,16-18H2,1-6H3/b20-11+,21-13+/t26-,27-,28?,29?/m1/s1.
What are the key properties of [(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate?
[(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate has a molecular weight of 502.65 g/mol, XLogP of 4.47, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-hydroxy-5-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxy-3-methyl-5-oxohexanoate is sourced from PubChem (CID 139586548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).