(2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione

C25H38O3 — CID 132576375

IUPAC(2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
SMILESC=C[C@]1(CCC=C(C)C)C[C@@H](CC(C)C)C2=C(O1)C(C)(C)C(=O)C(C)(C)C2=O
InChIInChI=1S/C25H38O3/c1-10-25(13-11-12-16(2)3)15-18(14-17(4)5)19-20(26)23(6,7)22(27)24(8,9)21(19)28-25/h10,12,17-18H,1,11,13-15H2,2-9H3/t18-,25+/m1/s1
InChIKeyHSUQGAGUNSIVOE-CJAUYULYSA-N
MW386.58 g/mol
LogP6.20
Rot. Bonds6

About (2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione

(2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione (PubChem CID 132576375) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is (2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione.

Molecular Properties

Compound Name(2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
PubChem CID132576375
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name(2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione
SMILESC=C[C@]1(CCC=C(C)C)C[C@@H](CC(C)C)C2=C(O1)C(C)(C)C(=O)C(C)(C)C2=O
InChIInChI=1S/C25H38O3/c1-10-25(13-11-12-16(2)3)15-18(14-17(4)5)19-20(26)23(6,7)22(27)24(8,9)21(19)28-25/h10,12,17-18H,1,11,13-15H2,2-9H3/t18-,25+/m1/s1
InChIKeyHSUQGAGUNSIVOE-CJAUYULYSA-N
XLogP6.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione?
The IUPAC name of (2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione (CID 132576375) is (2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione.
What is the SMILES notation for (2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione?
The canonical SMILES for (2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione is C=C[C@]1(CCC=C(C)C)C[C@@H](CC(C)C)C2=C(O1)C(C)(C)C(=O)C(C)(C)C2=O.
What is the InChIKey of (2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione?
The InChIKey is HSUQGAGUNSIVOE-CJAUYULYSA-N. The full InChI is InChI=1S/C25H38O3/c1-10-25(13-11-12-16(2)3)15-18(14-17(4)5)19-20(26)23(6,7)22(27)24(8,9)21(19)28-25/h10,12,17-18H,1,11,13-15H2,2-9H3/t18-,25+/m1/s1.
What are the key properties of (2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione?
(2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione has a molecular weight of 386.58 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-ethenyl-6,6,8,8-tetramethyl-2-(4-methylpent-3-enyl)-4-(2-methylpropyl)-3,4-dihydrochromene-5,7-dione is sourced from PubChem (CID 132576375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).