2-(14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one

C31H46O4 — CID 85053453

IUPAC2-(14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one
SMILESCC=C(C)CC(C)C(O)C(C)C(=O)C(C)C=C(C)C=CCC(C)C=C(C)C=CC1CC=CC(=O)O1
InChIInChI=1S/C31H46O4/c1-9-21(2)19-25(6)30(33)27(8)31(34)26(7)20-23(4)13-10-12-22(3)18-24(5)16-17-28-14-11-15-29(32)35-28/h9-11,13,15-18,20,22,25-28,30,33H,12,14,19H2,1-8H3
InChIKeyFUWBLKXIWLBGHS-UHFFFAOYSA-N
MW482.71 g/mol
LogP7.08
Rot. Bonds13

About 2-(14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one

2-(14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one (PubChem CID 85053453) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is 2-(14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-(14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one
PubChem CID85053453
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name2-(14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one
SMILESCC=C(C)CC(C)C(O)C(C)C(=O)C(C)C=C(C)C=CCC(C)C=C(C)C=CC1CC=CC(=O)O1
InChIInChI=1S/C31H46O4/c1-9-21(2)19-25(6)30(33)27(8)31(34)26(7)20-23(4)13-10-12-22(3)18-24(5)16-17-28-14-11-15-29(32)35-28/h9-11,13,15-18,20,22,25-28,30,33H,12,14,19H2,1-8H3
InChIKeyFUWBLKXIWLBGHS-UHFFFAOYSA-N
XLogP7.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one?
The IUPAC name of 2-(14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one (CID 85053453) is 2-(14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-(14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 2-(14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one is CC=C(C)CC(C)C(O)C(C)C(=O)C(C)C=C(C)C=CCC(C)C=C(C)C=CC1CC=CC(=O)O1.
What is the InChIKey of 2-(14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one?
The InChIKey is FUWBLKXIWLBGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O4/c1-9-21(2)19-25(6)30(33)27(8)31(34)26(7)20-23(4)13-10-12-22(3)18-24(5)16-17-28-14-11-15-29(32)35-28/h9-11,13,15-18,20,22,25-28,30,33H,12,14,19H2,1-8H3.
What are the key properties of 2-(14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one?
2-(14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one has a molecular weight of 482.71 g/mol, XLogP of 7.08, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(14-hydroxy-3,5,9,11,13,15,17-heptamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 85053453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).