tert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate

C19H22O6 — CID 154707306

IUPACtert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate
SMILESCOc1cccc2c1C(=O)C=C(C[C@H](O)CC(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C19H22O6/c1-19(2,3)25-16(22)10-12(20)8-11-9-14(21)17-13(18(11)23)6-5-7-15(17)24-4/h5-7,9,12,20H,8,10H2,1-4H3/t12-/m0/s1
InChIKeyDXZLVHRKDAUIET-LBPRGKRZSA-N
MW346.38 g/mol
LogP2.48
Rot. Bonds5

About tert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate

tert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate (PubChem CID 154707306) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate
PubChem CID154707306
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Nametert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate
SMILESCOc1cccc2c1C(=O)C=C(C[C@H](O)CC(=O)OC(C)(C)C)C2=O
InChIInChI=1S/C19H22O6/c1-19(2,3)25-16(22)10-12(20)8-11-9-14(21)17-13(18(11)23)6-5-7-15(17)24-4/h5-7,9,12,20H,8,10H2,1-4H3/t12-/m0/s1
InChIKeyDXZLVHRKDAUIET-LBPRGKRZSA-N
XLogP2.48
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate?
The IUPAC name of tert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate (CID 154707306) is tert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate.
What is the SMILES notation for tert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate?
The canonical SMILES for tert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate is COc1cccc2c1C(=O)C=C(C[C@H](O)CC(=O)OC(C)(C)C)C2=O.
What is the InChIKey of tert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate?
The InChIKey is DXZLVHRKDAUIET-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H22O6/c1-19(2,3)25-16(22)10-12(20)8-11-9-14(21)17-13(18(11)23)6-5-7-15(17)24-4/h5-7,9,12,20H,8,10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate?
tert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate has a molecular weight of 346.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-hydroxy-4-(5-methoxy-1,4-dioxonaphthalen-2-yl)butanoate is sourced from PubChem (CID 154707306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).