[(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate

C17H20O6 — CID 139055913

IUPAC[(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1C(C)=O)C[C@H](OC(C)=O)C(C)(C)O2
InChIInChI=1S/C17H20O6/c1-9(18)13-6-12-7-16(22-11(3)20)17(4,5)23-14(12)8-15(13)21-10(2)19/h6,8,16H,7H2,1-5H3/t16-/m0/s1
InChIKeyFSAOKKRBOOKXNA-INIZCTEOSA-N
MW320.34 g/mol
LogP2.46
Rot. Bonds3

About [(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate

[(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate (PubChem CID 139055913) has the molecular formula C17H20O6 and a molecular weight of 320.34 g/mol. Its IUPAC name is [(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
PubChem CID139055913
Molecular FormulaC17H20O6
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Name[(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
SMILESCC(=O)Oc1cc2c(cc1C(C)=O)C[C@H](OC(C)=O)C(C)(C)O2
InChIInChI=1S/C17H20O6/c1-9(18)13-6-12-7-16(22-11(3)20)17(4,5)23-14(12)8-15(13)21-10(2)19/h6,8,16H,7H2,1-5H3/t16-/m0/s1
InChIKeyFSAOKKRBOOKXNA-INIZCTEOSA-N
XLogP2.46
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 52.46
H-Bond Donors ≤ 50
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 [(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The IUPAC name of [(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate (CID 139055913) is [(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The canonical SMILES for [(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate is CC(=O)Oc1cc2c(cc1C(C)=O)C[C@H](OC(C)=O)C(C)(C)O2.
What is the InChIKey of [(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The InChIKey is FSAOKKRBOOKXNA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20O6/c1-9(18)13-6-12-7-16(22-11(3)20)17(4,5)23-14(12)8-15(13)21-10(2)19/h6,8,16H,7H2,1-5H3/t16-/m0/s1.
What are the key properties of [(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
[(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate has a molecular weight of 320.34 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-6-acetyl-7-acetyloxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 139055913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).