[(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

C24H34O7 — CID 158373755

IUPAC[(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
SMILESCC[C@H]1CCOC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H34O7/c1-6-17-12-13-28-15-19(14-20(25)31-24(3,4)5)23(27)29-16(2)21(17)30-22(26)18-10-8-7-9-11-18/h7-11,16-17,19,21H,6,12-15H2,1-5H3/t16-,17-,19-,21-/m0/s1
InChIKeyGUYCKFQWUBMTGC-VKRLORBYSA-N
MW434.53 g/mol
LogP3.94
Rot. Bonds5

About [(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

[(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 (PubChem CID 158373755) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID158373755
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[(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
SMILESCC[C@H]1CCOC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C24H34O7/c1-6-17-12-13-28-15-19(14-20(25)31-24(3,4)5)23(27)29-16(2)21(17)30-22(26)18-10-8-7-9-11-18/h7-11,16-17,19,21H,6,12-15H2,1-5H3/t16-,17-,19-,21-/m0/s1
InChIKeyGUYCKFQWUBMTGC-VKRLORBYSA-N
XLogP3.94
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate
CID 159894146
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
[(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
[(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
CID 140620652
(4-aminooxan-3-yl) benzoate
CID 68668779
[(3R)-4-hydroxyoxan-3-yl] benzoate
CID 155182025
[(2R)-3-benzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 89490373
tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-9-(2-methylprop-2-enoxy)-2-oxo-8-propyloxecan-3-yl]acetate;tert-butyl 2-[(3R,8S,9R,10S)-10-methyl-9-(2-methylpropoxy)-2-oxo-8-propyloxecan-3-yl]acetate
CID 158928283
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-(5-benzylidene-2-oxooxan-3-yl)acetate
CID 142413075
tert-butyl 2-[(4R)-2-benzyl-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 147034000
(2,3-dibenzoyloxy-5-hydroxy-6-methyloxan-4-yl) benzoate
CID 3660163

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H]1CCOC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(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?
The InChIKey is GUYCKFQWUBMTGC-VKRLORBYSA-N. The full InChI is InChI=1S/C24H34O7/c1-6-17-12-13-28-15-19(14-20(25)31-24(3,4)5)23(27)29-16(2)21(17)30-22(26)18-10-8-7-9-11-18/h7-11,16-17,19,21H,6,12-15H2,1-5H3/t16-,17-,19-,21-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 434.53 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 158373755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).