(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one

C32H48O4 — CID 45258492

IUPAC(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one
SMILESC/C=C(\C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@H]1CC=CC(=O)O1)CC
InChIInChI=1S/C32H48O4/c1-9-22(3)19-25(6)31(34)27(8)32(35)26(7)20-23(4)13-11-14-24(5)21-28(10-2)17-18-29-15-12-16-30(33)36-29/h9,11-13,16-18,20-21,24-27,29,31,34H,10,14-15,19H2,1-8H3/b13-11+,18-17+,22-9+,23-20+,28-21-/t24-,25+,26-,27+,29-,31-/m1/s1
InChIKeySZXKSXNBIHAJNK-REKJVDMUSA-N
MW496.73 g/mol
LogP7.47
Rot. Bonds14

About (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one

(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one (PubChem CID 45258492) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one
PubChem CID45258492
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Name(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one
SMILESC/C=C(\C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@H]1CC=CC(=O)O1)CC
InChIInChI=1S/C32H48O4/c1-9-22(3)19-25(6)31(34)27(8)32(35)26(7)20-23(4)13-11-14-24(5)21-28(10-2)17-18-29-15-12-16-30(33)36-29/h9,11-13,16-18,20-21,24-27,29,31,34H,10,14-15,19H2,1-8H3/b13-11+,18-17+,22-9+,23-20+,28-21-/t24-,25+,26-,27+,29-,31-/m1/s1
InChIKeySZXKSXNBIHAJNK-REKJVDMUSA-N
XLogP7.47
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 57.47
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'}

Analyze (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one (CID 45258492) is (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one is C/C=C(\C)C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)/C=C(C)/C=C/C[C@@H](C)/C=C(\C=C\[C@H]1CC=CC(=O)O1)CC.
What is the InChIKey of (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one?
The InChIKey is SZXKSXNBIHAJNK-REKJVDMUSA-N. The full InChI is InChI=1S/C32H48O4/c1-9-22(3)19-25(6)31(34)27(8)32(35)26(7)20-23(4)13-11-14-24(5)21-28(10-2)17-18-29-15-12-16-30(33)36-29/h9,11-13,16-18,20-21,24-27,29,31,34H,10,14-15,19H2,1-8H3/b13-11+,18-17+,22-9+,23-20+,28-21-/t24-,25+,26-,27+,29-,31-/m1/s1.
What are the key properties of (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one?
(2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one has a molecular weight of 496.73 g/mol, XLogP of 7.47, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1E,3Z,5R,7E,9E,11R,13S,14R,15S,17E)-3-ethyl-14-hydroxy-5,9,11,13,15,17-hexamethyl-12-oxononadeca-1,3,7,9,17-pentaenyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 45258492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).