methyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate

C16H26O7 — CID 139051287

IUPACmethyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@H]2CCCO[C@@]2(CO)C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C16H26O7/c1-15(2)22-11-8-16(9-17)12(5-4-6-20-16)21-10(14(11)23-15)7-13(18)19-3/h10-12,14,17H,4-9H2,1-3H3/t10-,11+,12+,14-,16-/m1/s1
InChIKeyHVRFRTCPMRZVBW-HBYDAFANSA-N
MW330.38 g/mol
LogP0.77
Rot. Bonds3

About methyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate

methyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate (PubChem CID 139051287) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate
PubChem CID139051287
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Namemethyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate
SMILESCOC(=O)C[C@H]1O[C@H]2CCCO[C@@]2(CO)C[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C16H26O7/c1-15(2)22-11-8-16(9-17)12(5-4-6-20-16)21-10(14(11)23-15)7-13(18)19-3/h10-12,14,17H,4-9H2,1-3H3/t10-,11+,12+,14-,16-/m1/s1
InChIKeyHVRFRTCPMRZVBW-HBYDAFANSA-N
XLogP0.77
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate?
The IUPAC name of methyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate (CID 139051287) is methyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate is COC(=O)C[C@H]1O[C@H]2CCCO[C@@]2(CO)C[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate?
The InChIKey is HVRFRTCPMRZVBW-HBYDAFANSA-N. The full InChI is InChI=1S/C16H26O7/c1-15(2)22-11-8-16(9-17)12(5-4-6-20-16)21-10(14(11)23-15)7-13(18)19-3/h10-12,14,17H,4-9H2,1-3H3/t10-,11+,12+,14-,16-/m1/s1.
What are the key properties of methyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate?
methyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate has a molecular weight of 330.38 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S,7R,8R,10S)-1-(hydroxymethyl)-5,5-dimethyl-4,6,9,14-tetraoxatricyclo[8.4.0.03,7]tetradecan-8-yl]acetate is sourced from PubChem (CID 139051287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).