tert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate

C19H32O6 — CID 15342728

IUPACtert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate
SMILESCC[C@H]1[C@H](C(=O)OC(C)(C)C)[C@H]([C@H]2COC(C)(C)O2)[C@@H]2CC[C@@]1(O)O2
InChIInChI=1S/C19H32O6/c1-7-11-14(16(20)25-17(2,3)4)15(12-8-9-19(11,21)24-12)13-10-22-18(5,6)23-13/h11-15,21H,7-10H2,1-6H3/t11-,12-,13+,14-,15-,19+/m0/s1
InChIKeyJNMODLBBQWYZSH-PLJDJVMKSA-N
MW356.46 g/mol
LogP2.62
Rot. Bonds3

About tert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate

tert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 15342728) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is tert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate
PubChem CID15342728
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Nametert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate
SMILESCC[C@H]1[C@H](C(=O)OC(C)(C)C)[C@H]([C@H]2COC(C)(C)O2)[C@@H]2CC[C@@]1(O)O2
InChIInChI=1S/C19H32O6/c1-7-11-14(16(20)25-17(2,3)4)15(12-8-9-19(11,21)24-12)13-10-22-18(5,6)23-13/h11-15,21H,7-10H2,1-6H3/t11-,12-,13+,14-,15-,19+/m0/s1
InChIKeyJNMODLBBQWYZSH-PLJDJVMKSA-N
XLogP2.62
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S,3S,7S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-ethyl-3-hydroxy-6-oxocycloheptane-1-carboxylate
CID 102427486
trans-tert-butyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate;trans-tert-butyl (1S,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclopropane-1-carboxylate
CID 158452433
tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate
CID 11369225
(1R,3S,4S)-1-amino-2-ethyl-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 67186960
methyl (1S,2S,3S,4R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51014980
cis-ethyl (1R,2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]cyclohexane-1-carboxylate
CID 10377713
tert-butyl (3R,4S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(2-oxoethyl)piperidine-1-carboxylate
CID 87499126
tert-butyl 4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]piperidine-1-carboxylate
CID 66817921
1-O-ethyl 2-O-methyl (2R,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1,2-dicarboxylate
CID 12013745
tert-butyl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23073800
tert-butyl 2-[(1R,2R)-1,2-bis[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]acetate
CID 11260368
(1S,5S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-dimethyl-2,4-dioxabicyclo[3.1.1]heptan-1-ol
CID 98549014

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate (CID 15342728) is tert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate is CC[C@H]1[C@H](C(=O)OC(C)(C)C)[C@H]([C@H]2COC(C)(C)O2)[C@@H]2CC[C@@]1(O)O2.
What is the InChIKey of tert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is JNMODLBBQWYZSH-PLJDJVMKSA-N. The full InChI is InChI=1S/C19H32O6/c1-7-11-14(16(20)25-17(2,3)4)15(12-8-9-19(11,21)24-12)13-10-22-18(5,6)23-13/h11-15,21H,7-10H2,1-6H3/t11-,12-,13+,14-,15-,19+/m0/s1.
What are the key properties of tert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 356.46 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2S,3R,4S,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-ethyl-1-hydroxy-8-oxabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 15342728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).