2,2-dimethyl-5-[(4S)-3-methylidene-4H-chromen-4-yl]-1,3-dioxane-4,6-dione

C16H16O5 — CID 102162902

IUPAC2,2-dimethyl-5-[(4S)-3-methylidene-4H-chromen-4-yl]-1,3-dioxane-4,6-dione
SMILESC=C1COc2ccccc2[C@H]1C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H16O5/c1-9-8-19-11-7-5-4-6-10(11)12(9)13-14(17)20-16(2,3)21-15(13)18/h4-7,12-13H,1,8H2,2-3H3/t12-/m0/s1
InChIKeyNHRUJJAHJDVADE-LBPRGKRZSA-N
MW288.30 g/mol
LogP2.17
Rot. Bonds1

About 2,2-dimethyl-5-[(4S)-3-methylidene-4H-chromen-4-yl]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(4S)-3-methylidene-4H-chromen-4-yl]-1,3-dioxane-4,6-dione (PubChem CID 102162902) has the molecular formula C16H16O5 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(4S)-3-methylidene-4H-chromen-4-yl]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(4S)-3-methylidene-4H-chromen-4-yl]-1,3-dioxane-4,6-dione
PubChem CID102162902
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name2,2-dimethyl-5-[(4S)-3-methylidene-4H-chromen-4-yl]-1,3-dioxane-4,6-dione
SMILESC=C1COc2ccccc2[C@H]1C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C16H16O5/c1-9-8-19-11-7-5-4-6-10(11)12(9)13-14(17)20-16(2,3)21-15(13)18/h4-7,12-13H,1,8H2,2-3H3/t12-/m0/s1
InChIKeyNHRUJJAHJDVADE-LBPRGKRZSA-N
XLogP2.17
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(4S)-3-methylidene-4H-chromen-4-yl]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(4S)-3-methylidene-4H-chromen-4-yl]-1,3-dioxane-4,6-dione (CID 102162902) is 2,2-dimethyl-5-[(4S)-3-methylidene-4H-chromen-4-yl]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(4S)-3-methylidene-4H-chromen-4-yl]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(4S)-3-methylidene-4H-chromen-4-yl]-1,3-dioxane-4,6-dione is C=C1COc2ccccc2[C@H]1C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-[(4S)-3-methylidene-4H-chromen-4-yl]-1,3-dioxane-4,6-dione?
The InChIKey is NHRUJJAHJDVADE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16O5/c1-9-8-19-11-7-5-4-6-10(11)12(9)13-14(17)20-16(2,3)21-15(13)18/h4-7,12-13H,1,8H2,2-3H3/t12-/m0/s1.
What are the key properties of 2,2-dimethyl-5-[(4S)-3-methylidene-4H-chromen-4-yl]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(4S)-3-methylidene-4H-chromen-4-yl]-1,3-dioxane-4,6-dione has a molecular weight of 288.30 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(4S)-3-methylidene-4H-chromen-4-yl]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 102162902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).