[2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate

C18H26O9 — CID 91295900

IUPAC[2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C1OC(C)(C)CC2OC(=O)CC21
InChIInChI=1S/C18H26O9/c1-9(19)23-8-14(24-10(2)20)17(25-11(3)21)16-12-6-15(22)26-13(12)7-18(4,5)27-16/h12-14,16-17H,6-8H2,1-5H3
InChIKeyPHTSMJDZLVIVAM-UHFFFAOYSA-N
MW386.40 g/mol
LogP0.91
Rot. Bonds6

About [2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate

[2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate (PubChem CID 91295900) has the molecular formula C18H26O9 and a molecular weight of 386.40 g/mol. Its IUPAC name is [2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate.

Molecular Properties

Compound Name[2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate
PubChem CID91295900
Molecular FormulaC18H26O9
Molecular Weight386.40 g/mol
Exact Mass386.16
IUPAC Name[2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C1OC(C)(C)CC2OC(=O)CC21
InChIInChI=1S/C18H26O9/c1-9(19)23-8-14(24-10(2)20)17(25-11(3)21)16-12-6-15(22)26-13(12)7-18(4,5)27-16/h12-14,16-17H,6-8H2,1-5H3
InChIKeyPHTSMJDZLVIVAM-UHFFFAOYSA-N
XLogP0.91
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate with MolForge

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Related Compounds

[2-Acetyloxy-3-(5-decyl-2-oxooxolan-3-yl)propyl] acetate
CID 162911237
5-Decyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one
CID 162929241
(2S,2'R,2''R,3''S,5'S,5''R)-5''-((2S,3S,5R)-3,5-dimethyl-6-oxotetrahydro-2H-pyran-2-yl)-5'-ethyl-2,3''-dimethyldecahydro-[2,2':5',2''-terfuran]-5(2H)-one
CID 14163850
3-[(3aS,6R)-7-(carboxymethyl)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]propanoic acid
CID 134866360
methyl (2R,4S)-4-methoxy-4-[(2S,3S,5R)-3-methoxy-5-methyl-6-oxooxan-2-yl]-2-methylbutanoate
CID 134878102
diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate
CID 134931792
Eunicin-cyclobilactone
CID 9976935
methyl 3-[(2S,3R,4aR,7S,7aR)-3-hydroxy-2-methyl-5-oxo-7-[(2S)-6-oxoheptan-2-yl]-4,4a,7,7a-tetrahydro-3H-furo[3,4-b]pyran-2-yl]propanoate
CID 24204114
[4,5-Diacetoxy-6-(2-oxopropyl)tetrahydropyran-3-yl]acetic acid, ethyl ester
CID 540700
Ethyl 2-(4-methyl-4-pentyl-3,8-dioxabicyclo[3.2.1]octan-1-yl)acetate
CID 13021470
Methyl 5,7-diacetyloxy-7-(3-formyloxan-2-yl)heptanoate
CID 57256972
[3-(5-Oxooxolan-2-yl)oxolan-3-yl] 2-methylbutanoate
CID 57554196

Frequently Asked Questions

What is the IUPAC name of [2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate?
The IUPAC name of [2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate (CID 91295900) is [2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate.
What is the SMILES notation for [2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate?
The canonical SMILES for [2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C1OC(C)(C)CC2OC(=O)CC21.
What is the InChIKey of [2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate?
The InChIKey is PHTSMJDZLVIVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O9/c1-9(19)23-8-14(24-10(2)20)17(25-11(3)21)16-12-6-15(22)26-13(12)7-18(4,5)27-16/h12-14,16-17H,6-8H2,1-5H3.
What are the key properties of [2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate?
[2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate has a molecular weight of 386.40 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-diacetyloxy-3-(6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-furo[3,2-c]pyran-4-yl)propyl] acetate is sourced from PubChem (CID 91295900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).