[(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate

C16H20O7 — CID 101136221

IUPAC[(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate
SMILESCC[C@@H]1CCC(=O)C2=C1O[C@H](OC(C)=O)[C@@H](COC(C)=O)C2=O
InChIInChI=1S/C16H20O7/c1-4-10-5-6-12(19)13-14(20)11(7-21-8(2)17)16(22-9(3)18)23-15(10)13/h10-11,16H,4-7H2,1-3H3/t10-,11+,16+/m1/s1
InChIKeyIBSDRRNYCCLOSW-GDLVEWKHSA-N
MW324.33 g/mol
LogP1.30
Rot. Bonds4

About [(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate

[(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate (PubChem CID 101136221) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is [(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate
PubChem CID101136221
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name[(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate
SMILESCC[C@@H]1CCC(=O)C2=C1O[C@H](OC(C)=O)[C@@H](COC(C)=O)C2=O
InChIInChI=1S/C16H20O7/c1-4-10-5-6-12(19)13-14(20)11(7-21-8(2)17)16(22-9(3)18)23-15(10)13/h10-11,16H,4-7H2,1-3H3/t10-,11+,16+/m1/s1
InChIKeyIBSDRRNYCCLOSW-GDLVEWKHSA-N
XLogP1.30
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

2-Ethoxy-4-ethyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90110539
2-Ethoxy-4-methyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90110972
2-Ethoxy-4-(2-methylpropyl)-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90111636
2-Butoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90112481
2-Ethoxy-4-propan-2-yl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90112676
2-Ethoxy-4-propyl-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90112681
4-Butyl-2-ethoxy-2,3,4,6,7,8-hexahydrochromen-5-one
CID 90143507
4-Hexyl-2-[(2-methylpropan-2-yl)oxy]-5-oxo-2,3,4,6,7,8-hexahydrochromene-7-carboxylic acid
CID 11110953
Methyl (2R,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-3-carboxylate
CID 53486496
Methyl (2S,3S)-2-butyl-7,7-dimethyl-5-oxo-3,4,5,6,7,8-hexahydro-2H-1-benzopyran-3-carboxylate
CID 53486497
[(2R,4S)-4,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate
CID 102160148
[(2R,4S)-7,7-dimethyl-5-oxo-4-propyl-3,4,6,8-tetrahydro-2H-chromen-2-yl] acetate
CID 102160149

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate?
The IUPAC name of [(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate (CID 101136221) is [(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate?
The canonical SMILES for [(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate is CC[C@@H]1CCC(=O)C2=C1O[C@H](OC(C)=O)[C@@H](COC(C)=O)C2=O.
What is the InChIKey of [(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate?
The InChIKey is IBSDRRNYCCLOSW-GDLVEWKHSA-N. The full InChI is InChI=1S/C16H20O7/c1-4-10-5-6-12(19)13-14(20)11(7-21-8(2)17)16(22-9(3)18)23-15(10)13/h10-11,16H,4-7H2,1-3H3/t10-,11+,16+/m1/s1.
What are the key properties of [(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate?
[(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate has a molecular weight of 324.33 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,8R)-2-acetyloxy-8-ethyl-4,5-dioxo-3,6,7,8-tetrahydro-2H-chromen-3-yl]methyl acetate is sourced from PubChem (CID 101136221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).