methyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate

C16H18O8 — CID 11325216

IUPACmethyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC2[C@H]3OC4OC([C@@H](O)[C@H]2O4)[C@@H]3O)cc1
InChIInChI=1S/C16H18O8/c1-20-15(19)8-4-2-7(3-5-8)6-21-14-12-9(17)11-10(18)13(14)24-16(22-11)23-12/h2-5,9-14,16-18H,6H2,1H3/t9-,10+,11?,12-,13+,14?,16?
InChIKeyGPZORGIWQKGKBQ-XNXDGGJISA-N
MW338.31 g/mol
LogP-0.44
Rot. Bonds4

About methyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate

methyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate (PubChem CID 11325216) has the molecular formula C16H18O8 and a molecular weight of 338.31 g/mol. Its IUPAC name is methyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate
PubChem CID11325216
Molecular FormulaC16H18O8
Molecular Weight338.31 g/mol
Exact Mass338.10
IUPAC Namemethyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COC2[C@H]3OC4OC([C@@H](O)[C@H]2O4)[C@@H]3O)cc1
InChIInChI=1S/C16H18O8/c1-20-15(19)8-4-2-7(3-5-8)6-21-14-12-9(17)11-10(18)13(14)24-16(22-11)23-12/h2-5,9-14,16-18H,6H2,1H3/t9-,10+,11?,12-,13+,14?,16?
InChIKeyGPZORGIWQKGKBQ-XNXDGGJISA-N
XLogP-0.44
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate with MolForge

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Related Compounds

8,9-bis[(4-methoxyphenyl)methoxy]-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 11842161
methyl 4-(azetidin-3-yloxymethyl)benzoate
CID 53410622
[(1S,5R,6R,7S,8R,9S)-8-acetyloxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] benzoate
CID 100926196
methyl 2-[(4-methoxycarbonylphenyl)methoxy]benzoate
CID 7894205
(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 2626499
methyl 4-(carbonochloridoyloxymethyl)benzoate
CID 54328192
methyl 4-[(chloroamino)oxymethyl]benzoate
CID 88567653
[(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 101371360
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
methyl 4-(oxolan-2-ylmethoxymethyl)benzoate
CID 43120523
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[(2-acetylphenoxy)methyl]benzoate
CID 9172369

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate (CID 11325216) is methyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate is COC(=O)c1ccc(COC2[C@H]3OC4OC([C@@H](O)[C@H]2O4)[C@@H]3O)cc1.
What is the InChIKey of methyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate?
The InChIKey is GPZORGIWQKGKBQ-XNXDGGJISA-N. The full InChI is InChI=1S/C16H18O8/c1-20-15(19)8-4-2-7(3-5-8)6-21-14-12-9(17)11-10(18)13(14)24-16(22-11)23-12/h2-5,9-14,16-18H,6H2,1H3/t9-,10+,11?,12-,13+,14?,16?.
What are the key properties of methyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate?
methyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate has a molecular weight of 338.31 g/mol, XLogP of -0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5S,7R,8R,9S)-8,9-dihydroxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl]oxymethyl]benzoate is sourced from PubChem (CID 11325216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).