[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate

C17H18O7 — CID 11823828

IUPAC[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H](COC(C)=O)[C@H]2O[C@@H]1c1cc3c(cc12)OCO3
InChIInChI=1S/C17H18O7/c1-8(18)20-5-12-13(6-21-9(2)19)17-11-4-15-14(22-7-23-15)3-10(11)16(12)24-17/h3-4,12-13,16-17H,5-7H2,1-2H3/t12-,13+,16-,17+
InChIKeyZQPZZOXVZJHZLQ-AZQPONJRSA-N
MW334.32 g/mol
LogP1.90
Rot. Bonds4

About [(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate

[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate (PubChem CID 11823828) has the molecular formula C17H18O7 and a molecular weight of 334.32 g/mol. Its IUPAC name is [(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate
PubChem CID11823828
Molecular FormulaC17H18O7
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Name[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@H](COC(C)=O)[C@H]2O[C@@H]1c1cc3c(cc12)OCO3
InChIInChI=1S/C17H18O7/c1-8(18)20-5-12-13(6-21-9(2)19)17-11-4-15-14(22-7-23-15)3-10(11)16(12)24-17/h3-4,12-13,16-17H,5-7H2,1-2H3/t12-,13+,16-,17+
InChIKeyZQPZZOXVZJHZLQ-AZQPONJRSA-N
XLogP1.90
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate?
The IUPAC name of [(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate (CID 11823828) is [(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate.
What is the SMILES notation for [(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate?
The canonical SMILES for [(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate is CC(=O)OC[C@@H]1[C@H](COC(C)=O)[C@H]2O[C@@H]1c1cc3c(cc12)OCO3.
What is the InChIKey of [(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate?
The InChIKey is ZQPZZOXVZJHZLQ-AZQPONJRSA-N. The full InChI is InChI=1S/C17H18O7/c1-8(18)20-5-12-13(6-21-9(2)19)17-11-4-15-14(22-7-23-15)3-10(11)16(12)24-17/h3-4,12-13,16-17H,5-7H2,1-2H3/t12-,13+,16-,17+.
What are the key properties of [(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate?
[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate has a molecular weight of 334.32 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate is sourced from PubChem (CID 11823828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).