acetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane

C15H26O7 — CID 142342498

IUPACacetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane
SMILESCC.CC(=O)O.CC(=O)OC1C[C@H]2OC(=O)C(C)C2O[C@H]1C
InChIInChI=1S/C11H16O5.C2H4O2.C2H6/c1-5-10-9(16-11(5)13)4-8(6(2)14-10)15-7(3)12;1-2(3)4;1-2/h5-6,8-10H,4H2,1-3H3;1H3,(H,3,4);1-2H3/t5?,6-,8?,9+,10?;;/m0../s1
InChIKeyQDRBZBNTFYCKRM-YEYZXUQRSA-N
MW318.37 g/mol
LogP1.77
Rot. Bonds1

About acetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane

acetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane (PubChem CID 142342498) has the molecular formula C15H26O7 and a molecular weight of 318.37 g/mol. Its IUPAC name is acetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane.

Molecular Properties

Compound Nameacetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane
PubChem CID142342498
Molecular FormulaC15H26O7
Molecular Weight318.37 g/mol
Exact Mass318.17
IUPAC Nameacetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane
SMILESCC.CC(=O)O.CC(=O)OC1C[C@H]2OC(=O)C(C)C2O[C@H]1C
InChIInChI=1S/C11H16O5.C2H4O2.C2H6/c1-5-10-9(16-11(5)13)4-8(6(2)14-10)15-7(3)12;1-2(3)4;1-2/h5-6,8-10H,4H2,1-3H3;1H3,(H,3,4);1-2H3/t5?,6-,8?,9+,10?;;/m0../s1
InChIKeyQDRBZBNTFYCKRM-YEYZXUQRSA-N
XLogP1.77
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze acetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane with MolForge

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Related Compounds

(3R,4aS,7aS)-3-hexadecyl-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
CID 52944481
2-Carboxy-4-dodecanolide
CID 85931447
5-Hexyltetrahydro-2-oxo-3-furancarboxylic acid
CID 10375946
5-Nonyltetrahydro-2-oxo-3-furancarboxylic acid
CID 131751119
5-Heptyltetrahydro-2-oxo-3-furancarboxylic acid
CID 18371062
5-Pentyltetrahydro-2-oxo-3-furancarboxylic acid
CID 131751115
2-Carboxy-5,7-dimethyl-4-octanolide
CID 131751113
5-[(1R,2S,5R)-5-(carboxymethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-2-methylpentanoic acid
CID 44378878
methyl (2R,3S,5S)-2-(3-methoxy-3-oxopropyl)-5-propyloxolane-3-carboxylate
CID 137640565
(2R,3S,5S)-2-(2-carboxyethyl)-5-propyloxolane-3-carboxylic acid
CID 137659823
8-Acetyl homononactic acid
CID 156581170
(4S,5S)-4-hydroxy-5-[(2R,3S)-3-methoxy-4-methylpentan-2-yl]oxolan-2-one
CID 16758533

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane?
The IUPAC name of acetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane (CID 142342498) is acetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane.
What is the SMILES notation for acetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane?
The canonical SMILES for acetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane is CC.CC(=O)O.CC(=O)OC1C[C@H]2OC(=O)C(C)C2O[C@H]1C.
What is the InChIKey of acetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane?
The InChIKey is QDRBZBNTFYCKRM-YEYZXUQRSA-N. The full InChI is InChI=1S/C11H16O5.C2H4O2.C2H6/c1-5-10-9(16-11(5)13)4-8(6(2)14-10)15-7(3)12;1-2(3)4;1-2/h5-6,8-10H,4H2,1-3H3;1H3,(H,3,4);1-2H3/t5?,6-,8?,9+,10?;;/m0../s1.
What are the key properties of acetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane?
acetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane has a molecular weight of 318.37 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[(5S,7aR)-3,5-dimethyl-2-oxo-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-6-yl] acetate;ethane is sourced from PubChem (CID 142342498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).