tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate

C21H30O6 — CID 159894146

IUPACtert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate
SMILESC[C@@H]1OC(=O)[C@@H](CC(=O)OC(C)(C)C)COC[C@H](Cc2ccccc2)[C@H]1O
InChIInChI=1S/C21H30O6/c1-14-19(23)16(10-15-8-6-5-7-9-15)12-25-13-17(20(24)26-14)11-18(22)27-21(2,3)4/h5-9,14,16-17,19,23H,10-13H2,1-4H3/t14-,16-,17-,19-/m0/s1
InChIKeyNVDBQPGZCTVMEK-XPYUAMARSA-N
MW378.47 g/mol
LogP2.52
Rot. Bonds4

About tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate

tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate (PubChem CID 159894146) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate
PubChem CID159894146
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Nametert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate
SMILESC[C@@H]1OC(=O)[C@@H](CC(=O)OC(C)(C)C)COC[C@H](Cc2ccccc2)[C@H]1O
InChIInChI=1S/C21H30O6/c1-14-19(23)16(10-15-8-6-5-7-9-15)12-25-13-17(20(24)26-14)11-18(22)27-21(2,3)4/h5-9,14,16-17,19,23H,10-13H2,1-4H3/t14-,16-,17-,19-/m0/s1
InChIKeyNVDBQPGZCTVMEK-XPYUAMARSA-N
XLogP2.52
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123430788
[(3S,6S,7R,8S)-8-ethyl-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] benzoate
CID 158373755
tert-butyl N-(7-benzyl-9-methyl-2-oxo-8-phenoxy-1,5-dioxonan-3-yl)carbamate
CID 123172116
tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
tert-butyl 2-[(3R,3aS,4S,6aR)-1-benzyl-4-methyl-6-oxo-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-3-yl]acetate
CID 10569663
tert-butyl 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate
CID 158336207
tert-butyl N-[(3S,7S,8R,9S)-7,8-dihydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3S,7S,8S,9S)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate
CID 159326774
[(3S,7R,8S,9S)-7-benzyl-8-(hydroxymethyl)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamic acid
CID 118645522
(3S,7R,8R,9S)-3-amino-7-benzyl-9-methyl-8-(2-phenylethyl)-1,5-dioxonan-2-one
CID 118653490
4-benzyloxolan-3-ol
CID 14785279
(3S,7S,8R,9S)-7-benzyl-3,9-dimethyl-8-(2-methylpropoxy)-1,5-dioxonan-2-one chloride
CID 161128024
[(3S,6S,7R,8S)-3-[2-[3-(acetyloxymethoxy)-4-methoxy-2-pyridinyl]-2-oxoethyl]-8-benzyl-6-methyl-4-oxo-1,5-dioxonan-7-yl] benzoate
CID 160539021

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate (CID 159894146) is tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate is C[C@@H]1OC(=O)[C@@H](CC(=O)OC(C)(C)C)COC[C@H](Cc2ccccc2)[C@H]1O.
What is the InChIKey of tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate?
The InChIKey is NVDBQPGZCTVMEK-XPYUAMARSA-N. The full InChI is InChI=1S/C21H30O6/c1-14-19(23)16(10-15-8-6-5-7-9-15)12-25-13-17(20(24)26-14)11-18(22)27-21(2,3)4/h5-9,14,16-17,19,23H,10-13H2,1-4H3/t14-,16-,17-,19-/m0/s1.
What are the key properties of tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate?
tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate has a molecular weight of 378.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate is sourced from PubChem (CID 159894146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).