(2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde

C25H38O5 — CID 89107319

IUPAC(2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde
SMILESCOCC(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](C[C@@H]1CCC(C)=C(C=O)O1)OC
InChIInChI=1S/C25H38O5/c1-18(14-21(4)23(27)17-28-5)10-8-7-9-11-19(2)24(29-6)15-22-13-12-20(3)25(16-26)30-22/h7-11,16,18,21-22,24H,12-15,17H2,1-6H3/b9-7+,10-8+,19-11+/t18-,21-,22+,24+/m1/s1
InChIKeyZJQGULJOYXKNCR-XUCBNFFZSA-N
MW418.57 g/mol
LogP4.98
Rot. Bonds13

About (2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde

(2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde (PubChem CID 89107319) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is (2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde.

Molecular Properties

Compound Name(2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde
PubChem CID89107319
Molecular FormulaC25H38O5
Molecular Weight418.57 g/mol
Exact Mass418.27
IUPAC Name(2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde
SMILESCOCC(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](C[C@@H]1CCC(C)=C(C=O)O1)OC
InChIInChI=1S/C25H38O5/c1-18(14-21(4)23(27)17-28-5)10-8-7-9-11-19(2)24(29-6)15-22-13-12-20(3)25(16-26)30-22/h7-11,16,18,21-22,24H,12-15,17H2,1-6H3/b9-7+,10-8+,19-11+/t18-,21-,22+,24+/m1/s1
InChIKeyZJQGULJOYXKNCR-XUCBNFFZSA-N
XLogP4.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.98
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 (2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde?
The IUPAC name of (2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde (CID 89107319) is (2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde.
What is the SMILES notation for (2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde?
The canonical SMILES for (2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde is COCC(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@H](C[C@@H]1CCC(C)=C(C=O)O1)OC.
What is the InChIKey of (2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde?
The InChIKey is ZJQGULJOYXKNCR-XUCBNFFZSA-N. The full InChI is InChI=1S/C25H38O5/c1-18(14-21(4)23(27)17-28-5)10-8-7-9-11-19(2)24(29-6)15-22-13-12-20(3)25(16-26)30-22/h7-11,16,18,21-22,24H,12-15,17H2,1-6H3/b9-7+,10-8+,19-11+/t18-,21-,22+,24+/m1/s1.
What are the key properties of (2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde?
(2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde has a molecular weight of 418.57 g/mol, XLogP of 4.98, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3E,5E,7E,9S,11R)-2,13-dimethoxy-3,9,11-trimethyl-12-oxotrideca-3,5,7-trienyl]-5-methyl-3,4-dihydro-2H-pyran-6-carbaldehyde is sourced from PubChem (CID 89107319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).