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

C46H82O10 — CID 158928283

IUPACtert-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
SMILESC=C(C)CO[C@@H]1[C@@H](CCC)CCCC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@H]1C.CCC[C@H]1CCCC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OCC(C)C
InChIInChI=1S/C23H42O5.C23H40O5/c2*1-8-11-18-12-9-10-13-19(14-20(24)28-23(5,6)7)22(25)27-17(4)21(18)26-15-16(2)3/h16-19,21H,8-15H2,1-7H3;17-19,21H,2,8-15H2,1,3-7H3/t2*17-,18-,19+,21-/m00/s1
InChIKeyJISHNKDZFPXODS-XNOCZSRPSA-N
MW795.15 g/mol
LogP10.52
Rot. Bonds14

About 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

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 (PubChem CID 158928283) has the molecular formula C46H82O10 and a molecular weight of 795.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158928283
Molecular FormulaC46H82O10
Molecular Weight795.15 g/mol
Exact Mass794.59
IUPAC Nametert-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
SMILESC=C(C)CO[C@@H]1[C@@H](CCC)CCCC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@H]1C.CCC[C@H]1CCCC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OCC(C)C
InChIInChI=1S/C23H42O5.C23H40O5/c2*1-8-11-18-12-9-10-13-19(14-20(24)28-23(5,6)7)22(25)27-17(4)21(18)26-15-16(2)3/h16-19,21H,8-15H2,1-7H3;17-19,21H,2,8-15H2,1,3-7H3/t2*17-,18-,19+,21-/m00/s1
InChIKeyJISHNKDZFPXODS-XNOCZSRPSA-N
XLogP10.52
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.15
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[9-methyl-8-(2-methylpropoxy)-7-(2-methylsulfanylethyl)-2-oxooxonan-3-yl]carbamate
CID 123743553
[(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
[(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
[(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate
CID 86725046
tert-butyl N-[9-methyl-8-(2-methylpropoxy)-2-oxo-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123497848
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 2-[(3R)-2-oxo-1-(2-oxopropyl)azepan-3-yl]acetate
CID 158907493
[(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 90256241
tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate
CID 123238923
tert-butyl 2-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]acetate
CID 165062523
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-[10-(hydroxymethyl)-2-oxoazecan-3-yl]acetate
CID 19930843

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)CO[C@@H]1[C@@H](CCC)CCCC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@H]1C.CCC[C@H]1CCCC[C@H](CC(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OCC(C)C.
What is the InChIKey of 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?
The InChIKey is JISHNKDZFPXODS-XNOCZSRPSA-N. The full InChI is InChI=1S/C23H42O5.C23H40O5/c2*1-8-11-18-12-9-10-13-19(14-20(24)28-23(5,6)7)22(25)27-17(4)21(18)26-15-16(2)3/h16-19,21H,8-15H2,1-7H3;17-19,21H,2,8-15H2,1,3-7H3/t2*17-,18-,19+,21-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 795.15 g/mol, XLogP of 10.52, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158928283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).