2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde

C33H48O5 — CID 11489358

IUPAC2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]1OC(C)(CC=O)C[C@@H]1C)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
InChIInChI=1S/C33H48O5/c1-9-28(14-15-29-24(4)13-16-30(35)37-29)20-23(3)12-10-11-22(2)19-25(5)31(36)27(7)32-26(6)21-33(8,38-32)17-18-34/h10-11,13-16,18-20,23-27,29,32H,9,12,17,21H2,1-8H3/b11-10+,15-14+,22-19+,28-20-/t23-,24+,25-,26+,27-,29+,32-,33?/m1/s1
InChIKeySTUJAWPFVBXUHU-RALUIJRPSA-N
MW524.74 g/mol
LogP7.14
Rot. Bonds13

About 2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde

2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde (PubChem CID 11489358) has the molecular formula C33H48O5 and a molecular weight of 524.74 g/mol. Its IUPAC name is 2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde
PubChem CID11489358
Molecular FormulaC33H48O5
Molecular Weight524.74 g/mol
Exact Mass524.35
IUPAC Name2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde
SMILESCCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]1OC(C)(CC=O)C[C@@H]1C)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C
InChIInChI=1S/C33H48O5/c1-9-28(14-15-29-24(4)13-16-30(35)37-29)20-23(3)12-10-11-22(2)19-25(5)31(36)27(7)32-26(6)21-33(8,38-32)17-18-34/h10-11,13-16,18-20,23-27,29,32H,9,12,17,21H2,1-8H3/b11-10+,15-14+,22-19+,28-20-/t23-,24+,25-,26+,27-,29+,32-,33?/m1/s1
InChIKeySTUJAWPFVBXUHU-RALUIJRPSA-N
XLogP7.14
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde?
The IUPAC name of 2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde (CID 11489358) is 2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde is CCC(=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]1OC(C)(CC=O)C[C@@H]1C)/C=C/[C@@H]1OC(=O)C=C[C@@H]1C.
What is the InChIKey of 2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde?
The InChIKey is STUJAWPFVBXUHU-RALUIJRPSA-N. The full InChI is InChI=1S/C33H48O5/c1-9-28(14-15-29-24(4)13-16-30(35)37-29)20-23(3)12-10-11-22(2)19-25(5)31(36)27(7)32-26(6)21-33(8,38-32)17-18-34/h10-11,13-16,18-20,23-27,29,32H,9,12,17,21H2,1-8H3/b11-10+,15-14+,22-19+,28-20-/t23-,24+,25-,26+,27-,29+,32-,33?/m1/s1.
What are the key properties of 2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde?
2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde has a molecular weight of 524.74 g/mol, XLogP of 7.14, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-5-[(2S,4R,5E,7E,10R,11Z,13E)-12-ethyl-4,6,10-trimethyl-14-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-3-oxotetradeca-5,7,11,13-tetraen-2-yl]-2,4-dimethyloxolan-2-yl]acetaldehyde is sourced from PubChem (CID 11489358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).