[(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate

C14H20O5 — CID 11043766

IUPAC[(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]23CCO[C@@H]2[C@@]2(CO)CO[C@@H]1C[C@H]23
InChIInChI=1S/C14H20O5/c1-8(16)19-10-5-13-2-3-17-12(13)14(6-15)7-18-9(10)4-11(13)14/h9-12,15H,2-7H2,1H3/t9-,10-,11+,12+,13-,14+/m1/s1
InChIKeyHBPBLLCJMJCANC-WCQYUDONSA-N
MW268.31 g/mol
LogP0.49
Rot. Bonds2

About [(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate

[(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate (PubChem CID 11043766) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate
PubChem CID11043766
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@]23CCO[C@@H]2[C@@]2(CO)CO[C@@H]1C[C@H]23
InChIInChI=1S/C14H20O5/c1-8(16)19-10-5-13-2-3-17-12(13)14(6-15)7-18-9(10)4-11(13)14/h9-12,15H,2-7H2,1H3/t9-,10-,11+,12+,13-,14+/m1/s1
InChIKeyHBPBLLCJMJCANC-WCQYUDONSA-N
XLogP0.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate with MolForge

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Related Compounds

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[(3S,4S,5R,6R)-4-acetyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 175284173
[(3S,4S,5S,6S)-4,5-diacetyloxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 153365112
[5-(hydroxymethyl)-4-methyloxolan-3-yl] acetate
CID 23562379
[(2R,3S,4S)-2,3-diacetyloxyoxan-4-yl] acetate
CID 10901352
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[3-hydroxy-1a-(hydroxymethyl)-5,7b-dimethyl-5-(oxiran-2-yl)-1,1b,2,3,3a,4,6,8,9,9a-decahydrocyclopropa[a]phenanthren-9-yl] acetate
CID 163042394
[(4S)-3,4-diacetyloxyoxan-2-yl]methyl acetate
CID 168951492
3-(2-hydroxyethyl)-2-methyloxolane-3-carboxylic acid
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acetic acid;[(2S,3S)-2-bromooxan-3-yl] acetate
CID 170946970

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate?
The IUPAC name of [(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate (CID 11043766) is [(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate.
What is the SMILES notation for [(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate?
The canonical SMILES for [(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate is CC(=O)O[C@@H]1C[C@@]23CCO[C@@H]2[C@@]2(CO)CO[C@@H]1C[C@H]23.
What is the InChIKey of [(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate?
The InChIKey is HBPBLLCJMJCANC-WCQYUDONSA-N. The full InChI is InChI=1S/C14H20O5/c1-8(16)19-10-5-13-2-3-17-12(13)14(6-15)7-18-9(10)4-11(13)14/h9-12,15H,2-7H2,1H3/t9-,10-,11+,12+,13-,14+/m1/s1.
What are the key properties of [(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate?
[(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate has a molecular weight of 268.31 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S,9R,11S,13R)-6-(hydroxymethyl)-4,8-dioxatetracyclo[7.2.2.01,5.06,11]tridecan-13-yl] acetate is sourced from PubChem (CID 11043766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).