[(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate

C20H22O6 — CID 71745541

IUPAC[(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate
SMILESCC(=O)O[C@H]1C=CC[C@@H]2[C@H]1[C@H](OC(C)=O)c1ccccc1[C@@H]2OC(C)=O
InChIInChI=1S/C20H22O6/c1-11(21)24-17-10-6-9-16-18(17)20(26-13(3)23)15-8-5-4-7-14(15)19(16)25-12(2)22/h4-8,10,16-20H,9H2,1-3H3/t16-,17+,18-,19+,20-/m1/s1
InChIKeyTUFLTXAUUOHRPR-UJMXGEILSA-N
MW358.39 g/mol
LogP3.03
Rot. Bonds3

About [(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate

[(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate (PubChem CID 71745541) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is [(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate
PubChem CID71745541
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Name[(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate
SMILESCC(=O)O[C@H]1C=CC[C@@H]2[C@H]1[C@H](OC(C)=O)c1ccccc1[C@@H]2OC(C)=O
InChIInChI=1S/C20H22O6/c1-11(21)24-17-10-6-9-16-18(17)20(26-13(3)23)15-8-5-4-7-14(15)19(16)25-12(2)22/h4-8,10,16-20H,9H2,1-3H3/t16-,17+,18-,19+,20-/m1/s1
InChIKeyTUFLTXAUUOHRPR-UJMXGEILSA-N
XLogP3.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate?
The IUPAC name of [(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate (CID 71745541) is [(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate.
What is the SMILES notation for [(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate?
The canonical SMILES for [(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate is CC(=O)O[C@H]1C=CC[C@@H]2[C@H]1[C@H](OC(C)=O)c1ccccc1[C@@H]2OC(C)=O.
What is the InChIKey of [(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate?
The InChIKey is TUFLTXAUUOHRPR-UJMXGEILSA-N. The full InChI is InChI=1S/C20H22O6/c1-11(21)24-17-10-6-9-16-18(17)20(26-13(3)23)15-8-5-4-7-14(15)19(16)25-12(2)22/h4-8,10,16-20H,9H2,1-3H3/t16-,17+,18-,19+,20-/m1/s1.
What are the key properties of [(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate?
[(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate has a molecular weight of 358.39 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,9S,9aR,10R)-9,10-diacetyloxy-1,4,4a,9,9a,10-hexahydroanthracen-1-yl] acetate is sourced from PubChem (CID 71745541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).