ethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate

C18H28O7 — CID 11035668

IUPACethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)[C@H]([C@H]2COC(C)(C)O2)[C@@H]2C[C@@]1(OCOC)CC2=O
InChIInChI=1S/C18H28O7/c1-6-22-15(20)17(4)14(13-9-23-16(2,3)25-13)11-7-18(17,8-12(11)19)24-10-21-5/h11,13-14H,6-10H2,1-5H3/t11-,13-,14+,17-,18-/m1/s1
InChIKeyBOIDKOZPMKIXGI-UATPLJBMSA-N
MW356.42 g/mol
LogP1.68
Rot. Bonds6

About ethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate

ethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11035668) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is ethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11035668
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Nameethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(C)[C@H]([C@H]2COC(C)(C)O2)[C@@H]2C[C@@]1(OCOC)CC2=O
InChIInChI=1S/C18H28O7/c1-6-22-15(20)17(4)14(13-9-23-16(2,3)25-13)11-7-18(17,8-12(11)19)24-10-21-5/h11,13-14H,6-10H2,1-5H3/t11-,13-,14+,17-,18-/m1/s1
InChIKeyBOIDKOZPMKIXGI-UATPLJBMSA-N
XLogP1.68
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate (CID 11035668) is ethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(C)[C@H]([C@H]2COC(C)(C)O2)[C@@H]2C[C@@]1(OCOC)CC2=O.
What is the InChIKey of ethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BOIDKOZPMKIXGI-UATPLJBMSA-N. The full InChI is InChI=1S/C18H28O7/c1-6-22-15(20)17(4)14(13-9-23-16(2,3)25-13)11-7-18(17,8-12(11)19)24-10-21-5/h11,13-14H,6-10H2,1-5H3/t11-,13-,14+,17-,18-/m1/s1.
What are the key properties of ethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 356.42 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3R,4S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(methoxymethoxy)-2-methyl-5-oxobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11035668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).