ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate

C16H26O7 — CID 134830983

IUPACethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@]1(O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O7/c1-6-19-11(17)7-9-12-13(23-15(4,5)22-12)16(9,18)10-8-20-14(2,3)21-10/h9-10,12-13,18H,6-8H2,1-5H3/t9-,10-,12+,13+,16-/m1/s1
InChIKeyLQGNISTYFHVZAB-SRCWZXTASA-N
MW330.38 g/mol
LogP0.97
Rot. Bonds4

About ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate

ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate (PubChem CID 134830983) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
PubChem CID134830983
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Nameethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@]1(O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C16H26O7/c1-6-19-11(17)7-9-12-13(23-15(4,5)22-12)16(9,18)10-8-20-14(2,3)21-10/h9-10,12-13,18H,6-8H2,1-5H3/t9-,10-,12+,13+,16-/m1/s1
InChIKeyLQGNISTYFHVZAB-SRCWZXTASA-N
XLogP0.97
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate with MolForge

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Related Compounds

(1R,5S,6S,7S)-6,7-dihydroxy-1-(hydroxymethyl)-2-oxabicyclo[3.2.0]heptan-3-one
CID 11332753
[(1S,2S,5R)-7,7-diethoxy-4-oxo-3-oxabicyclo[3.2.0]heptan-2-yl]methyl 2,2-dimethylpropanoate
CID 16749394
ethyl 2-[(1R,5R,6R,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472100
ethyl 2-[(1R,5R,6R,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472101
ethyl 2-[(1R,5R,6S,7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472102
ethyl 2-[(1R,5R,6S,7R)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 101472103
(1R*,5S*,6S*,7R*)-6,7-Dihydroxy-6-hydroxymethyl-2-oxabicyclo[3.2.0]heptan-3-one
CID 101472104
ethyl 2-[(1S,5S,6S,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 134830982
ethyl 2-[(1S,5S,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate
CID 134830984
(1S,2S,6S,7R)-7-(hydroxymethyl)-4,4-dimethyl-3,5,8-trioxatricyclo[5.3.0.02,6]decan-9-one
CID 135041029
3-[3-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4-hydroxy-5,5-dimethyloxolan-2-yl]propanoic acid
CID 91128443
Methyl 2-[5-(methoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclobutane-1-carboxylate
CID 155407460

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate?
The IUPAC name of ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate (CID 134830983) is ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate is CCOC(=O)C[C@@H]1[C@@H]2OC(C)(C)O[C@@H]2[C@]1(O)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate?
The InChIKey is LQGNISTYFHVZAB-SRCWZXTASA-N. The full InChI is InChI=1S/C16H26O7/c1-6-19-11(17)7-9-12-13(23-15(4,5)22-12)16(9,18)10-8-20-14(2,3)21-10/h9-10,12-13,18H,6-8H2,1-5H3/t9-,10-,12+,13+,16-/m1/s1.
What are the key properties of ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate?
ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate has a molecular weight of 330.38 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,5S,6R,7R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-3,3-dimethyl-2,4-dioxabicyclo[3.2.0]heptan-6-yl]acetate is sourced from PubChem (CID 134830983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).