[(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate

C28H24O10 — CID 89296608

IUPAC[(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate
SMILESCC(=O)Oc1cc(C(=O)O[C@H]2Cc3ccccc3C[C@H]2OC(=O)c2ccc(O)c(OC(C)=O)c2)ccc1O
InChIInChI=1S/C28H24O10/c1-15(29)35-23-13-19(7-9-21(23)31)27(33)37-25-11-17-5-3-4-6-18(17)12-26(25)38-28(34)20-8-10-22(32)24(14-20)36-16(2)30/h3-10,13-14,25-26,31-32H,11-12H2,1-2H3/t25-,26+
InChIKeyPXJSNJGYQCHMLV-WMPKNSHKSA-N
MW520.49 g/mol
LogP3.50
Rot. Bonds6

About [(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate

[(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate (PubChem CID 89296608) has the molecular formula C28H24O10 and a molecular weight of 520.49 g/mol. Its IUPAC name is [(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate
PubChem CID89296608
Molecular FormulaC28H24O10
Molecular Weight520.49 g/mol
Exact Mass520.14
IUPAC Name[(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate
SMILESCC(=O)Oc1cc(C(=O)O[C@H]2Cc3ccccc3C[C@H]2OC(=O)c2ccc(O)c(OC(C)=O)c2)ccc1O
InChIInChI=1S/C28H24O10/c1-15(29)35-23-13-19(7-9-21(23)31)27(33)37-25-11-17-5-3-4-6-18(17)12-26(25)38-28(34)20-8-10-22(32)24(14-20)36-16(2)30/h3-10,13-14,25-26,31-32H,11-12H2,1-2H3/t25-,26+
InChIKeyPXJSNJGYQCHMLV-WMPKNSHKSA-N
XLogP3.50
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 [(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate?
The IUPAC name of [(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate (CID 89296608) is [(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate.
What is the SMILES notation for [(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate?
The canonical SMILES for [(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate is CC(=O)Oc1cc(C(=O)O[C@H]2Cc3ccccc3C[C@H]2OC(=O)c2ccc(O)c(OC(C)=O)c2)ccc1O.
What is the InChIKey of [(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate?
The InChIKey is PXJSNJGYQCHMLV-WMPKNSHKSA-N. The full InChI is InChI=1S/C28H24O10/c1-15(29)35-23-13-19(7-9-21(23)31)27(33)37-25-11-17-5-3-4-6-18(17)12-26(25)38-28(34)20-8-10-22(32)24(14-20)36-16(2)30/h3-10,13-14,25-26,31-32H,11-12H2,1-2H3/t25-,26+.
What are the key properties of [(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate?
[(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate has a molecular weight of 520.49 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(3-acetyloxy-4-hydroxybenzoyl)oxy-1,2,3,4-tetrahydronaphthalen-2-yl] 3-acetyloxy-4-hydroxybenzoate is sourced from PubChem (CID 89296608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).