[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate

C15H24O7 — CID 66694118

IUPAC[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1OC2OC(C)(C)OC2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H24O7/c1-6-9(16)17-7-8-10-11(20-14(2,3)19-10)12-13(18-8)22-15(4,5)21-12/h8,10-13H,6-7H2,1-5H3/t8-,10+,11+,12?,13?/m1/s1
InChIKeyACYFIBVIYBDMQP-BFWNAIRWSA-N
MW316.35 g/mol
LogP1.34
Rot. Bonds3

About [(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate

[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate (PubChem CID 66694118) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is [(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate.

Molecular Properties

Compound Name[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate
PubChem CID66694118
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Name[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate
SMILESCCC(=O)OC[C@H]1OC2OC(C)(C)OC2[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C15H24O7/c1-6-9(16)17-7-8-10-11(20-14(2,3)19-10)12-13(18-8)22-15(4,5)21-12/h8,10-13H,6-7H2,1-5H3/t8-,10+,11+,12?,13?/m1/s1
InChIKeyACYFIBVIYBDMQP-BFWNAIRWSA-N
XLogP1.34
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate with MolForge

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Related Compounds

[(1S,2R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl decanoate
CID 91697753
[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl dodecanoate
CID 100911354
[(1R,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate
CID 99733251
[(1R,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl dodecanoate
CID 124766286
[(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
CID 52937390
CID 52937390
(1R,2R,6S,8S,9R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 11896203
(2R,6R,8R)-8-(methoxymethyl)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134973745
[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl dihydrogen phosphate
CID 11221476
ethyl 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]methylamino]acetate
CID 10712532
(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-8-(propoxymethyl)-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 7014196

Frequently Asked Questions

What is the IUPAC name of [(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate?
The IUPAC name of [(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) is [(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate.
What is the SMILES notation for [(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate?
The canonical SMILES for [(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate is CCC(=O)OC[C@H]1OC2OC(C)(C)OC2[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of [(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate?
The InChIKey is ACYFIBVIYBDMQP-BFWNAIRWSA-N. The full InChI is InChI=1S/C15H24O7/c1-6-9(16)17-7-8-10-11(20-14(2,3)19-10)12-13(18-8)22-15(4,5)21-12/h8,10-13H,6-7H2,1-5H3/t8-,10+,11+,12?,13?/m1/s1.
What are the key properties of [(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate?
[(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate has a molecular weight of 316.35 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl propanoate is sourced from PubChem (CID 66694118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).