oxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate

C15H22O8 — CID 132597117

IUPACoxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2C(=O)OCC1CO1
InChIInChI=1S/C15H22O8/c1-14(2)20-8-9(21-14)11-13(23-15(3,4)22-11)19-10(8)12(16)18-6-7-5-17-7/h7-11,13H,5-6H2,1-4H3/t7?,8-,9+,10+,11-,13?/m1/s1
InChIKeyJWBFXTANLSCVSV-BROKJFOISA-N
MW330.33 g/mol
LogP0.32
Rot. Bonds3

About oxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate

oxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate (PubChem CID 132597117) has the molecular formula C15H22O8 and a molecular weight of 330.33 g/mol. Its IUPAC name is oxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
PubChem CID132597117
Molecular FormulaC15H22O8
Molecular Weight330.33 g/mol
Exact Mass330.13
IUPAC Nameoxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2C(=O)OCC1CO1
InChIInChI=1S/C15H22O8/c1-14(2)20-8-9(21-14)11-13(23-15(3,4)22-11)19-10(8)12(16)18-6-7-5-17-7/h7-11,13H,5-6H2,1-4H3/t7?,8-,9+,10+,11-,13?/m1/s1
InChIKeyJWBFXTANLSCVSV-BROKJFOISA-N
XLogP0.32
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze oxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate with MolForge

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Related Compounds

oxiran-2-ylmethyl (4R,5S)-5-[(4R,5S)-2,2-dimethyl-5-(oxiran-2-ylmethoxycarbonyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 134446873
(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
(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
(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
(4-bromophenyl) (1S,2R,6S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 40837295
phenyl (1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate
CID 11863747
(1S,2R,6S,8S,9R)-N-(2-amino-2-oxoethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 124776090
(4-methoxyphenyl) (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 11901353
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
[(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
[(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,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate
CID 66694118

Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
The IUPAC name of oxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate (CID 132597117) is oxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate.
What is the SMILES notation for oxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
The canonical SMILES for oxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate is CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)OC1O[C@@H]2C(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
The InChIKey is JWBFXTANLSCVSV-BROKJFOISA-N. The full InChI is InChI=1S/C15H22O8/c1-14(2)20-8-9(21-14)11-13(23-15(3,4)22-11)19-10(8)12(16)18-6-7-5-17-7/h7-11,13H,5-6H2,1-4H3/t7?,8-,9+,10+,11-,13?/m1/s1.
What are the key properties of oxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate?
oxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate has a molecular weight of 330.33 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl (1S,2R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate is sourced from PubChem (CID 132597117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).