6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one

C38H60O9 — CID 91381421

IUPAC6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one
SMILESCCC(C)CC(C)C=C(C)C=CCC(C)C(O)C(C)C=C(C)C=CC(O)C(C)(C)c1cc(O)c([C@H]2O[C@@H](CO)C[C@@H](O)[C@@H]2O)c(=O)o1
InChIInChI=1S/C38H60O9/c1-10-22(2)16-25(5)17-23(3)12-11-13-26(6)34(43)27(7)18-24(4)14-15-31(42)38(8,9)32-20-29(40)33(37(45)47-32)36-35(44)30(41)19-28(21-39)46-36/h11-12,14-15,17-18,20,22,25-28,30-31,34-36,39-44H,10,13,16,19,21H2,1-9H3/t22?,25?,26?,27?,28-,30-,31?,34?,35+,36-/m1/s1
InChIKeyWAZIGTZFSDENTL-KJOZDODMSA-N
MW660.89 g/mol
LogP5.63
Rot. Bonds16

About 6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one

6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one (PubChem CID 91381421) has the molecular formula C38H60O9 and a molecular weight of 660.89 g/mol. Its IUPAC name is 6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one
PubChem CID91381421
Molecular FormulaC38H60O9
Molecular Weight660.89 g/mol
Exact Mass660.42
IUPAC Name6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one
SMILESCCC(C)CC(C)C=C(C)C=CCC(C)C(O)C(C)C=C(C)C=CC(O)C(C)(C)c1cc(O)c([C@H]2O[C@@H](CO)C[C@@H](O)[C@@H]2O)c(=O)o1
InChIInChI=1S/C38H60O9/c1-10-22(2)16-25(5)17-23(3)12-11-13-26(6)34(43)27(7)18-24(4)14-15-31(42)38(8,9)32-20-29(40)33(37(45)47-32)36-35(44)30(41)19-28(21-39)46-36/h11-12,14-15,17-18,20,22,25-28,30-31,34-36,39-44H,10,13,16,19,21H2,1-9H3/t22?,25?,26?,27?,28-,30-,31?,34?,35+,36-/m1/s1
InChIKeyWAZIGTZFSDENTL-KJOZDODMSA-N
XLogP5.63
TPSA160.82 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500660.89
LogP ≤ 55.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one?
The IUPAC name of 6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one (CID 91381421) is 6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one.
What is the SMILES notation for 6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one?
The canonical SMILES for 6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one is CCC(C)CC(C)C=C(C)C=CCC(C)C(O)C(C)C=C(C)C=CC(O)C(C)(C)c1cc(O)c([C@H]2O[C@@H](CO)C[C@@H](O)[C@@H]2O)c(=O)o1.
What is the InChIKey of 6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one?
The InChIKey is WAZIGTZFSDENTL-KJOZDODMSA-N. The full InChI is InChI=1S/C38H60O9/c1-10-22(2)16-25(5)17-23(3)12-11-13-26(6)34(43)27(7)18-24(4)14-15-31(42)38(8,9)32-20-29(40)33(37(45)47-32)36-35(44)30(41)19-28(21-39)46-36/h11-12,14-15,17-18,20,22,25-28,30-31,34-36,39-44H,10,13,16,19,21H2,1-9H3/t22?,25?,26?,27?,28-,30-,31?,34?,35+,36-/m1/s1.
What are the key properties of 6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one?
6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one has a molecular weight of 660.89 g/mol, XLogP of 5.63, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,9-dihydroxy-2,6,8,10,14,16,18-heptamethylicosa-4,6,12,14-tetraen-2-yl)-3-[(2R,3S,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-4-hydroxypyran-2-one is sourced from PubChem (CID 91381421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).