trans-(2R,3R)-2-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5,6-dimethoxy-3-methylcyclohexane-1,4-dione

C24H38O5 — CID 91301150

IUPACtrans-(2R,3R)-2-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5,6-dimethoxy-3-methylcyclohexane-1,4-dione
SMILESCOC1C(=O)[C@H](C)[C@@H](CC=C(C)CCC=C(C)CC=CC(C)(C)O)C(=O)C1OC
InChIInChI=1S/C24H38O5/c1-16(12-9-15-24(4,5)27)10-8-11-17(2)13-14-19-18(3)20(25)22(28-6)23(29-7)21(19)26/h9-10,13,15,18-19,22-23,27H,8,11-12,14H2,1-7H3/t18-,19-,22?,23?/m1/s1
InChIKeyRSNAOXPBXUWDQG-WSUXWNOTSA-N
MW406.56 g/mol
LogP4.20
Rot. Bonds10

About trans-(2R,3R)-2-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5,6-dimethoxy-3-methylcyclohexane-1,4-dione

trans-(2R,3R)-2-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5,6-dimethoxy-3-methylcyclohexane-1,4-dione (PubChem CID 91301150) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is trans-(2R,3R)-2-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5,6-dimethoxy-3-methylcyclohexane-1,4-dione.

Molecular Properties

Compound Nametrans-(2R,3R)-2-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5,6-dimethoxy-3-methylcyclohexane-1,4-dione
PubChem CID91301150
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Nametrans-(2R,3R)-2-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5,6-dimethoxy-3-methylcyclohexane-1,4-dione
SMILESCOC1C(=O)[C@H](C)[C@@H](CC=C(C)CCC=C(C)CC=CC(C)(C)O)C(=O)C1OC
InChIInChI=1S/C24H38O5/c1-16(12-9-15-24(4,5)27)10-8-11-17(2)13-14-19-18(3)20(25)22(28-6)23(29-7)21(19)26/h9-10,13,15,18-19,22-23,27H,8,11-12,14H2,1-7H3/t18-,19-,22?,23?/m1/s1
InChIKeyRSNAOXPBXUWDQG-WSUXWNOTSA-N
XLogP4.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-2-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5,6-dimethoxy-3-methylcyclohexane-1,4-dione?
The IUPAC name of trans-(2R,3R)-2-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5,6-dimethoxy-3-methylcyclohexane-1,4-dione (CID 91301150) is trans-(2R,3R)-2-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5,6-dimethoxy-3-methylcyclohexane-1,4-dione.
What is the SMILES notation for trans-(2R,3R)-2-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5,6-dimethoxy-3-methylcyclohexane-1,4-dione?
The canonical SMILES for trans-(2R,3R)-2-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5,6-dimethoxy-3-methylcyclohexane-1,4-dione is COC1C(=O)[C@H](C)[C@@H](CC=C(C)CCC=C(C)CC=CC(C)(C)O)C(=O)C1OC.
What is the InChIKey of trans-(2R,3R)-2-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5,6-dimethoxy-3-methylcyclohexane-1,4-dione?
The InChIKey is RSNAOXPBXUWDQG-WSUXWNOTSA-N. The full InChI is InChI=1S/C24H38O5/c1-16(12-9-15-24(4,5)27)10-8-11-17(2)13-14-19-18(3)20(25)22(28-6)23(29-7)21(19)26/h9-10,13,15,18-19,22-23,27H,8,11-12,14H2,1-7H3/t18-,19-,22?,23?/m1/s1.
What are the key properties of trans-(2R,3R)-2-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5,6-dimethoxy-3-methylcyclohexane-1,4-dione?
trans-(2R,3R)-2-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5,6-dimethoxy-3-methylcyclohexane-1,4-dione has a molecular weight of 406.56 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-2-(11-hydroxy-3,7,11-trimethyldodeca-2,6,9-trienyl)-5,6-dimethoxy-3-methylcyclohexane-1,4-dione is sourced from PubChem (CID 91301150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).