3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one

C36H56O5 — CID 156581532

IUPAC3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one
SMILESC/C=C(\C)[C@@H](O)[C@H](C)[C@H](O)C/C=C(C)/C=C(\C)C/C(C)=C/C/C=C(\C)C(O)[C@@H](C)c1ccc(CCCCC)c(=O)o1
InChIInChI=1S/C36H56O5/c1-10-12-13-17-31-19-21-33(41-36(31)40)30(9)35(39)28(7)16-14-15-24(3)22-26(5)23-25(4)18-20-32(37)29(8)34(38)27(6)11-2/h11,15-16,18-19,21,23,29-30,32,34-35,37-39H,10,12-14,17,20,22H2,1-9H3/b24-15+,25-18+,26-23+,27-11+,28-16+/t29-,30+,32-,34-,35?/m1/s1
InChIKeyUJCQIRRRRJVGBE-MBHWCTBHSA-N
MW568.84 g/mol
LogP8.12
Rot. Bonds17

About 3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one

3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one (PubChem CID 156581532) has the molecular formula C36H56O5 and a molecular weight of 568.84 g/mol. Its IUPAC name is 3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one.

Molecular Properties

Compound Name3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one
PubChem CID156581532
Molecular FormulaC36H56O5
Molecular Weight568.84 g/mol
Exact Mass568.41
IUPAC Name3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one
SMILESC/C=C(\C)[C@@H](O)[C@H](C)[C@H](O)C/C=C(C)/C=C(\C)C/C(C)=C/C/C=C(\C)C(O)[C@@H](C)c1ccc(CCCCC)c(=O)o1
InChIInChI=1S/C36H56O5/c1-10-12-13-17-31-19-21-33(41-36(31)40)30(9)35(39)28(7)16-14-15-24(3)22-26(5)23-25(4)18-20-32(37)29(8)34(38)27(6)11-2/h11,15-16,18-19,21,23,29-30,32,34-35,37-39H,10,12-14,17,20,22H2,1-9H3/b24-15+,25-18+,26-23+,27-11+,28-16+/t29-,30+,32-,34-,35?/m1/s1
InChIKeyUJCQIRRRRJVGBE-MBHWCTBHSA-N
XLogP8.12
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.84
LogP ≤ 58.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one?
The IUPAC name of 3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one (CID 156581532) is 3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one.
What is the SMILES notation for 3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one?
The canonical SMILES for 3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one is C/C=C(\C)[C@@H](O)[C@H](C)[C@H](O)C/C=C(C)/C=C(\C)C/C(C)=C/C/C=C(\C)C(O)[C@@H](C)c1ccc(CCCCC)c(=O)o1.
What is the InChIKey of 3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one?
The InChIKey is UJCQIRRRRJVGBE-MBHWCTBHSA-N. The full InChI is InChI=1S/C36H56O5/c1-10-12-13-17-31-19-21-33(41-36(31)40)30(9)35(39)28(7)16-14-15-24(3)22-26(5)23-25(4)18-20-32(37)29(8)34(38)27(6)11-2/h11,15-16,18-19,21,23,29-30,32,34-35,37-39H,10,12-14,17,20,22H2,1-9H3/b24-15+,25-18+,26-23+,27-11+,28-16+/t29-,30+,32-,34-,35?/m1/s1.
What are the key properties of 3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one?
3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one has a molecular weight of 568.84 g/mol, XLogP of 8.12, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyl-6-[(2R,4E,7E,10E,12E,15R,16R,17S,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one is sourced from PubChem (CID 156581532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).