[4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate

C22H22O8 — CID 134876929

IUPAC[4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate
SMILESCC(=O)Oc1cc([C@@H](CC=C(C)C)OC(C)=O)c(OC(C)=O)c2c1C(=O)C=CC2=O
InChIInChI=1S/C22H22O8/c1-11(2)6-9-18(28-12(3)23)15-10-19(29-13(4)24)20-16(26)7-8-17(27)21(20)22(15)30-14(5)25/h6-8,10,18H,9H2,1-5H3/t18-/m1/s1
InChIKeyAGEUQIWKOYUHBW-GOSISDBHSA-N
MW414.41 g/mol
LogP3.43
Rot. Bonds6

About [4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate

[4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate (PubChem CID 134876929) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is [4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate
PubChem CID134876929
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name[4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate
SMILESCC(=O)Oc1cc([C@@H](CC=C(C)C)OC(C)=O)c(OC(C)=O)c2c1C(=O)C=CC2=O
InChIInChI=1S/C22H22O8/c1-11(2)6-9-18(28-12(3)23)15-10-19(29-13(4)24)20-16(26)7-8-17(27)21(20)22(15)30-14(5)25/h6-8,10,18H,9H2,1-5H3/t18-/m1/s1
InChIKeyAGEUQIWKOYUHBW-GOSISDBHSA-N
XLogP3.43
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate?
The IUPAC name of [4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate (CID 134876929) is [4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate.
What is the SMILES notation for [4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate?
The canonical SMILES for [4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate is CC(=O)Oc1cc([C@@H](CC=C(C)C)OC(C)=O)c(OC(C)=O)c2c1C(=O)C=CC2=O.
What is the InChIKey of [4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate?
The InChIKey is AGEUQIWKOYUHBW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22O8/c1-11(2)6-9-18(28-12(3)23)15-10-19(29-13(4)24)20-16(26)7-8-17(27)21(20)22(15)30-14(5)25/h6-8,10,18H,9H2,1-5H3/t18-/m1/s1.
What are the key properties of [4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate?
[4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate has a molecular weight of 414.41 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-[(1R)-1-acetyloxy-4-methylpent-3-enyl]-5,8-dioxonaphthalen-1-yl] acetate is sourced from PubChem (CID 134876929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).