[(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate

C16H24O7 — CID 11174834

IUPAC[(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate
SMILESCC(=O)OC1CC(=O)O[C@H]2CC[C@@](C)([C@H]3COC(C)(C)O3)O[C@H]12
InChIInChI=1S/C16H24O7/c1-9(17)20-11-7-13(18)21-10-5-6-16(4,23-14(10)11)12-8-19-15(2,3)22-12/h10-12,14H,5-8H2,1-4H3/t10-,11?,12+,14-,16-/m0/s1
InChIKeyINMPVWYGZBKVLE-QSEZEIQTSA-N
MW328.36 g/mol
LogP1.32
Rot. Bonds2

About [(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate

[(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate (PubChem CID 11174834) has the molecular formula C16H24O7 and a molecular weight of 328.36 g/mol. Its IUPAC name is [(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate.

Molecular Properties

Compound Name[(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate
PubChem CID11174834
Molecular FormulaC16H24O7
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name[(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate
SMILESCC(=O)OC1CC(=O)O[C@H]2CC[C@@](C)([C@H]3COC(C)(C)O3)O[C@H]12
InChIInChI=1S/C16H24O7/c1-9(17)20-11-7-13(18)21-10-5-6-16(4,23-14(10)11)12-8-19-15(2,3)22-12/h10-12,14H,5-8H2,1-4H3/t10-,11?,12+,14-,16-/m0/s1
InChIKeyINMPVWYGZBKVLE-QSEZEIQTSA-N
XLogP1.32
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate with MolForge

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Related Compounds

methyl (2R,3R,4aR,8aS)-2-[(2S,3R,7R)-7-hydroxy-3,7-dimethyloxepan-2-yl]-8a-methyl-6-oxo-2,3,4,4a,7,8-hexahydropyrano[3,2-b]pyran-3-carboxylate
CID 393112
(1S,3R,6R,8S,11R)-6,11-dimethyl-2,5,7,12-tetraoxatricyclo[9.4.0.03,8]pentadecan-13-one
CID 16071573
3-[(5R,8R,10R)-8-[(2S)-2-methyl-5-oxooxolan-2-yl]-2-oxo-1,3,9-trioxaspiro[4.5]decan-10-yl]propanal
CID 53360796
(2R,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
CID 101498257
(2S,5S)-spiro[3,6-dioxabicyclo[3.2.1]octane-2,2'-oxane]-7-one
CID 101498258
[(1R,2S,2'R,3'R,4'S,5S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 101498266
Methyl 3-(2,4,4a,6,8,8,8a-heptamethyl-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl)-2-oxopropanoate
CID 134867286
methyl 2-[(6R,8R,8aR)-2,2-dimethyl-8-tri(propan-2-yl)silyloxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-methoxy-3-methylcyclopropane-1-carboxylate
CID 134974030
[(1S,2R,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303046
[(1S,2S,2'R,3'R,4'S,5'R)-3',4',5'-triacetyloxy-7-oxospiro[3,6-dioxabicyclo[3.2.1]octane-2,6'-oxane]-2'-yl]methyl acetate
CID 137303047
[(1R,2R,5S,9R,10S,11S)-9,10,11-triacetyloxy-3-oxo-4,7,12-trioxatricyclo[6.3.1.12,5]tridecan-1-yl]methyl acetate
CID 137303048
(4'aS,12'aS)-spiro[1,3-dioxolane-2,3'-4,4a,6,7,8,9,12,12a-octahydro-2H-pyrano[2,3-c]oxecine]-5',10'-dione
CID 164889051

Frequently Asked Questions

What is the IUPAC name of [(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate?
The IUPAC name of [(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate (CID 11174834) is [(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate.
What is the SMILES notation for [(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate?
The canonical SMILES for [(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate is CC(=O)OC1CC(=O)O[C@H]2CC[C@@](C)([C@H]3COC(C)(C)O3)O[C@H]12.
What is the InChIKey of [(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate?
The InChIKey is INMPVWYGZBKVLE-QSEZEIQTSA-N. The full InChI is InChI=1S/C16H24O7/c1-9(17)20-11-7-13(18)21-10-5-6-16(4,23-14(10)11)12-8-19-15(2,3)22-12/h10-12,14H,5-8H2,1-4H3/t10-,11?,12+,14-,16-/m0/s1.
What are the key properties of [(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate?
[(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate has a molecular weight of 328.36 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6S,8aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methyl-2-oxo-3,4,4a,7,8,8a-hexahydropyrano[3,2-b]pyran-4-yl] acetate is sourced from PubChem (CID 11174834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).