(4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one

C22H26O2 — CID 170409781

IUPAC(4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one
SMILESCc1cc([C@@H]2CC(=O)Oc3c(C)c(C)c(C)c(C)c32)cc(C)c1C
InChIInChI=1S/C22H26O2/c1-11-8-18(9-12(2)13(11)3)19-10-20(23)24-22-17(7)15(5)14(4)16(6)21(19)22/h8-9,19H,10H2,1-7H3/t19-/m0/s1
InChIKeyGNXNYIDNTPDRDJ-IBGZPJMESA-N
MW322.45 g/mol
LogP5.29
Rot. Bonds1

About (4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one

(4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one (PubChem CID 170409781) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is (4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name(4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one
PubChem CID170409781
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name(4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one
SMILESCc1cc([C@@H]2CC(=O)Oc3c(C)c(C)c(C)c(C)c32)cc(C)c1C
InChIInChI=1S/C22H26O2/c1-11-8-18(9-12(2)13(11)3)19-10-20(23)24-22-17(7)15(5)14(4)16(6)21(19)22/h8-9,19H,10H2,1-7H3/t19-/m0/s1
InChIKeyGNXNYIDNTPDRDJ-IBGZPJMESA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one?
The IUPAC name of (4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one (CID 170409781) is (4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for (4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for (4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one is Cc1cc([C@@H]2CC(=O)Oc3c(C)c(C)c(C)c(C)c32)cc(C)c1C.
What is the InChIKey of (4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one?
The InChIKey is GNXNYIDNTPDRDJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26O2/c1-11-8-18(9-12(2)13(11)3)19-10-20(23)24-22-17(7)15(5)14(4)16(6)21(19)22/h8-9,19H,10H2,1-7H3/t19-/m0/s1.
What are the key properties of (4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one?
(4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one has a molecular weight of 322.45 g/mol, XLogP of 5.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,6,7,8-tetramethyl-4-(3,4,5-trimethylphenyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 170409781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).