propan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate

C17H25ClO8 — CID 11269386

IUPACpropan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate
SMILESCC(C)OC(=O)C1(Cl)OC1[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H25ClO8/c1-7(2)20-14(19)17(18)12(25-17)10-8-9(23-15(3,4)22-8)11-13(21-10)26-16(5,6)24-11/h7-13H,1-6H3/t8-,9+,10-,11-,12?,13-,17?/m1/s1
InChIKeyLZSUWKHQPWRNLY-CYSKGBISSA-N
MW392.83 g/mol
LogP1.67
Rot. Bonds3

About propan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate

propan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate (PubChem CID 11269386) has the molecular formula C17H25ClO8 and a molecular weight of 392.83 g/mol. Its IUPAC name is propan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate
PubChem CID11269386
Molecular FormulaC17H25ClO8
Molecular Weight392.83 g/mol
Exact Mass392.12
IUPAC Namepropan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate
SMILESCC(C)OC(=O)C1(Cl)OC1[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C17H25ClO8/c1-7(2)20-14(19)17(18)12(25-17)10-8-9(23-15(3,4)22-8)11-13(21-10)26-16(5,6)24-11/h7-13H,1-6H3/t8-,9+,10-,11-,12?,13-,17?/m1/s1
InChIKeyLZSUWKHQPWRNLY-CYSKGBISSA-N
XLogP1.67
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.83
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze propan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate with MolForge

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Related Compounds

propan-2-yl (2S)-2-amino-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]acetate
CID 101234664
propan-2-yl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-bromooxirane-2-carboxylate
CID 100982029
propan-2-yl (2R)-2-hydroxy-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoate
CID 11291362
CID 101115473
CID 101115473
(1S,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane-9-carboxylic acid
CID 140579372
2-hydroxy-1-[(1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propan-1-one
CID 91179854
(2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylic acid
CID 51062769
[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-methylprop-2-enoate
CID 22826609
[(1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 2-methylprop-2-enoate
CID 122376222
(1R,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885604
(1S,2S,6S,8R,9S)-10,10-difluoro-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-9-ol
CID 23235836
(1R,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11885600

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate?
The IUPAC name of propan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate (CID 11269386) is propan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate.
What is the SMILES notation for propan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate?
The canonical SMILES for propan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate is CC(C)OC(=O)C1(Cl)OC1[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of propan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate?
The InChIKey is LZSUWKHQPWRNLY-CYSKGBISSA-N. The full InChI is InChI=1S/C17H25ClO8/c1-7(2)20-14(19)17(18)12(25-17)10-8-9(23-15(3,4)22-8)11-13(21-10)26-16(5,6)24-11/h7-13H,1-6H3/t8-,9+,10-,11-,12?,13-,17?/m1/s1.
What are the key properties of propan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate?
propan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate has a molecular weight of 392.83 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]oxirane-2-carboxylate is sourced from PubChem (CID 11269386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).