3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one

C32H48O9 — CID 56668296

IUPAC3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one
SMILESC/C=C(\C)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)/C=C(C)/C=C/CC(C)/C=C/c1oc(OC)c(CC)c(=O)c1C
InChIInChI=1S/C32H48O9/c1-9-20(5)30(41-32-29(37)28(36)27(35)25(17-33)40-32)21(6)16-19(4)13-11-12-18(3)14-15-24-22(7)26(34)23(10-2)31(38-8)39-24/h9,11,13-16,18,21,25,27-30,32-33,35-37H,10,12,17H2,1-8H3/b13-11+,15-14+,19-16+,20-9+/t18?,21?,25-,27-,28+,29-,30?,32+/m1/s1
InChIKeyFHZSIAFPPYOOGE-NUECQFBTSA-N
MW576.73 g/mol
LogP3.85
Rot. Bonds13

About 3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one

3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one (PubChem CID 56668296) has the molecular formula C32H48O9 and a molecular weight of 576.73 g/mol. Its IUPAC name is 3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one.

Molecular Properties

Compound Name3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one
PubChem CID56668296
Molecular FormulaC32H48O9
Molecular Weight576.73 g/mol
Exact Mass576.33
IUPAC Name3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one
SMILESC/C=C(\C)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)/C=C(C)/C=C/CC(C)/C=C/c1oc(OC)c(CC)c(=O)c1C
InChIInChI=1S/C32H48O9/c1-9-20(5)30(41-32-29(37)28(36)27(35)25(17-33)40-32)21(6)16-19(4)13-11-12-18(3)14-15-24-22(7)26(34)23(10-2)31(38-8)39-24/h9,11,13-16,18,21,25,27-30,32-33,35-37H,10,12,17H2,1-8H3/b13-11+,15-14+,19-16+,20-9+/t18?,21?,25-,27-,28+,29-,30?,32+/m1/s1
InChIKeyFHZSIAFPPYOOGE-NUECQFBTSA-N
XLogP3.85
TPSA138.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.73
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one?
The IUPAC name of 3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one (CID 56668296) is 3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one.
What is the SMILES notation for 3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one?
The canonical SMILES for 3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one is C/C=C(\C)C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)/C=C(C)/C=C/CC(C)/C=C/c1oc(OC)c(CC)c(=O)c1C.
What is the InChIKey of 3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one?
The InChIKey is FHZSIAFPPYOOGE-NUECQFBTSA-N. The full InChI is InChI=1S/C32H48O9/c1-9-20(5)30(41-32-29(37)28(36)27(35)25(17-33)40-32)21(6)16-19(4)13-11-12-18(3)14-15-24-22(7)26(34)23(10-2)31(38-8)39-24/h9,11,13-16,18,21,25,27-30,32-33,35-37H,10,12,17H2,1-8H3/b13-11+,15-14+,19-16+,20-9+/t18?,21?,25-,27-,28+,29-,30?,32+/m1/s1.
What are the key properties of 3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one?
3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one has a molecular weight of 576.73 g/mol, XLogP of 3.85, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methoxy-5-methyl-6-[(1E,5E,7E,11E)-3,7,9,11-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytrideca-1,5,7,11-tetraenyl]pyran-4-one is sourced from PubChem (CID 56668296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).