(3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid

C14H18O6 — CID 70881455

IUPAC(3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid
SMILESCC(=O)[C@@]12OC[C@@](C)(C(=O)O)O[C@@]1(C)C(=O)C(C)=C2C
InChIInChI=1S/C14H18O6/c1-7-8(2)14(9(3)15)13(5,10(7)16)20-12(4,6-19-14)11(17)18/h6H2,1-5H3,(H,17,18)/t12-,13-,14+/m0/s1
InChIKeyIRWKDRYWQIEKIZ-MELADBBJSA-N
MW282.29 g/mol
LogP0.88
Rot. Bonds2

About (3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid

(3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid (PubChem CID 70881455) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is (3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid
PubChem CID70881455
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name(3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid
SMILESCC(=O)[C@@]12OC[C@@](C)(C(=O)O)O[C@@]1(C)C(=O)C(C)=C2C
InChIInChI=1S/C14H18O6/c1-7-8(2)14(9(3)15)13(5,10(7)16)20-12(4,6-19-14)11(17)18/h6H2,1-5H3,(H,17,18)/t12-,13-,14+/m0/s1
InChIKeyIRWKDRYWQIEKIZ-MELADBBJSA-N
XLogP0.88
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid?
The IUPAC name of (3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid (CID 70881455) is (3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid.
What is the SMILES notation for (3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid?
The canonical SMILES for (3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid is CC(=O)[C@@]12OC[C@@](C)(C(=O)O)O[C@@]1(C)C(=O)C(C)=C2C.
What is the InChIKey of (3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid?
The InChIKey is IRWKDRYWQIEKIZ-MELADBBJSA-N. The full InChI is InChI=1S/C14H18O6/c1-7-8(2)14(9(3)15)13(5,10(7)16)20-12(4,6-19-14)11(17)18/h6H2,1-5H3,(H,17,18)/t12-,13-,14+/m0/s1.
What are the key properties of (3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid?
(3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid has a molecular weight of 282.29 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,7aS)-7a-acetyl-3,4a,6,7-tetramethyl-5-oxo-2H-cyclopenta[b][1,4]dioxine-3-carboxylic acid is sourced from PubChem (CID 70881455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).