[(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate

C23H40O8 — CID 153077461

IUPAC[(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate
SMILESCCCCO[C@H]1CCOC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C23H40O8/c1-8-9-11-28-18-10-12-27-14-17(13-19(24)31-23(5,6)7)22(26)29-16(4)20(18)30-21(25)15(2)3/h15-18,20H,8-14H2,1-7H3/t16-,17-,18-,20-/m0/s1
InChIKeyVMPDVFRITQLECE-JPLJXNOCSA-N
MW444.57 g/mol
LogP3.44
Rot. Bonds8

About [(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate

[(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate (PubChem CID 153077461) has the molecular formula C23H40O8 and a molecular weight of 444.57 g/mol. Its IUPAC name is [(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate
PubChem CID153077461
Molecular FormulaC23H40O8
Molecular Weight444.57 g/mol
Exact Mass444.27
IUPAC Name[(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate
SMILESCCCCO[C@H]1CCOC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C
InChIInChI=1S/C23H40O8/c1-8-9-11-28-18-10-12-27-14-17(13-19(24)31-23(5,6)7)22(26)29-16(4)20(18)30-21(25)15(2)3/h15-18,20H,8-14H2,1-7H3/t16-,17-,18-,20-/m0/s1
InChIKeyVMPDVFRITQLECE-JPLJXNOCSA-N
XLogP3.44
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(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 2-[(3R,8S,9S,10S)-10-methyl-2-oxo-9-phenoxy-8-prop-2-enoxy-1,6-dioxecan-3-yl]acetate
CID 158336207
[(3S,7R,8S,9S)-3-amino-8-butyl-9-methyl-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate;hydrochloride
CID 161362279
[9-methyl-8-(2-methylpropanoyloxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 123345168
tert-butyl N-[(3S,8R,9S)-8-(3,3-difluorobutoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]carbamate
CID 130199060
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
(3S,8R,9S)-3-amino-9-methyl-8-(4,4,4-trifluorobutoxy)-1,5-dioxonan-2-one
CID 130198615
tert-butyl 2-[(3S,7S,8R,9S)-7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]acetate
CID 159894146
[(3S,7S,8S,9S)-7-butoxy-8-(2-chloro-2-methylpropoxy)-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
CID 140620682
[(3S,6S,7R,8R)-8-(bromomethyl)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4,9-dioxo-1,5-dioxonan-7-yl] 2-methylpropanoate
CID 86701264
tert-butyl N-[(3R,4S,7S)-4-methyl-3-(3-methylbutyl)-6-oxo-1,5-dioxonan-7-yl]carbamate
CID 118652328
[(3S,7S,8S,9S)-8-benzoyloxy-7-butoxy-9-methyl-2-oxo-1,5-dioxonan-3-yl]azanium
CID 140620652

Frequently Asked Questions

What is the IUPAC name of [(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate?
The IUPAC name of [(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate (CID 153077461) is [(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate.
What is the SMILES notation for [(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate?
The canonical SMILES for [(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate is CCCCO[C@H]1CCOC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC(=O)C(C)C.
What is the InChIKey of [(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate?
The InChIKey is VMPDVFRITQLECE-JPLJXNOCSA-N. The full InChI is InChI=1S/C23H40O8/c1-8-9-11-28-18-10-12-27-14-17(13-19(24)31-23(5,6)7)22(26)29-16(4)20(18)30-21(25)15(2)3/h15-18,20H,8-14H2,1-7H3/t16-,17-,18-,20-/m0/s1.
What are the key properties of [(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate?
[(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate has a molecular weight of 444.57 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate is sourced from PubChem (CID 153077461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).