[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbutanoate

C30H32O6 — CID 162649992

IUPAC[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbutanoate
SMILESCCC1=C(O)c2c(oc(-c3ccc(OC(=O)CC(C)C)c4ccccc34)cc2=O)C(CC)(CC)C1=O
InChIInChI=1S/C30H32O6/c1-6-18-27(33)26-22(31)16-24(36-29(26)30(7-2,8-3)28(18)34)21-13-14-23(35-25(32)15-17(4)5)20-12-10-9-11-19(20)21/h9-14,16-17,33H,6-8,15H2,1-5H3
InChIKeyUUWTYQFSVBFGRQ-UHFFFAOYSA-N
MW488.58 g/mol
LogP6.73
Rot. Bonds7

About [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbutanoate

[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbutanoate (PubChem CID 162649992) has the molecular formula C30H32O6 and a molecular weight of 488.58 g/mol. Its IUPAC name is [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbutanoate
PubChem CID162649992
Molecular FormulaC30H32O6
Molecular Weight488.58 g/mol
Exact Mass488.22
IUPAC Name[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbutanoate
SMILESCCC1=C(O)c2c(oc(-c3ccc(OC(=O)CC(C)C)c4ccccc34)cc2=O)C(CC)(CC)C1=O
InChIInChI=1S/C30H32O6/c1-6-18-27(33)26-22(31)16-24(36-29(26)30(7-2,8-3)28(18)34)21-13-14-23(35-25(32)15-17(4)5)20-12-10-9-11-19(20)21/h9-14,16-17,33H,6-8,15H2,1-5H3
InChIKeyUUWTYQFSVBFGRQ-UHFFFAOYSA-N
XLogP6.73
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbutanoate?
The IUPAC name of [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbutanoate (CID 162649992) is [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbutanoate.
What is the SMILES notation for [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbutanoate?
The canonical SMILES for [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbutanoate is CCC1=C(O)c2c(oc(-c3ccc(OC(=O)CC(C)C)c4ccccc34)cc2=O)C(CC)(CC)C1=O.
What is the InChIKey of [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbutanoate?
The InChIKey is UUWTYQFSVBFGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O6/c1-6-18-27(33)26-22(31)16-24(36-29(26)30(7-2,8-3)28(18)34)21-13-14-23(35-25(32)15-17(4)5)20-12-10-9-11-19(20)21/h9-14,16-17,33H,6-8,15H2,1-5H3.
What are the key properties of [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbutanoate?
[4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbutanoate has a molecular weight of 488.58 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,8,8-triethyl-5-hydroxy-4,7-dioxochromen-2-yl)naphthalen-1-yl] 3-methylbutanoate is sourced from PubChem (CID 162649992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).