(1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

C19H18O5 — CID 102011965

IUPAC(1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@]12O[C@H](C(=O)c3ccccc31)[C@@H](COCc1ccccc1)O2
InChIInChI=1S/C19H18O5/c1-21-19-15-10-6-5-9-14(15)17(20)18(24-19)16(23-19)12-22-11-13-7-3-2-4-8-13/h2-10,16,18H,11-12H2,1H3/t16-,18+,19-/m1/s1
InChIKeyFTDLSSVEQLUDFH-NZSAHSFTSA-N
MW326.35 g/mol
LogP2.64
Rot. Bonds5

About (1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one

(1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (PubChem CID 102011965) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.

Molecular Properties

Compound Name(1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
PubChem CID102011965
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
SMILESCO[C@]12O[C@H](C(=O)c3ccccc31)[C@@H](COCc1ccccc1)O2
InChIInChI=1S/C19H18O5/c1-21-19-15-10-6-5-9-14(15)17(20)18(24-19)16(23-19)12-22-11-13-7-3-2-4-8-13/h2-10,16,18H,11-12H2,1H3/t16-,18+,19-/m1/s1
InChIKeyFTDLSSVEQLUDFH-NZSAHSFTSA-N
XLogP2.64
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The IUPAC name of (1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one (CID 102011965) is (1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one.
What is the SMILES notation for (1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The canonical SMILES for (1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is CO[C@]12O[C@H](C(=O)c3ccccc31)[C@@H](COCc1ccccc1)O2.
What is the InChIKey of (1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
The InChIKey is FTDLSSVEQLUDFH-NZSAHSFTSA-N. The full InChI is InChI=1S/C19H18O5/c1-21-19-15-10-6-5-9-14(15)17(20)18(24-19)16(23-19)12-22-11-13-7-3-2-4-8-13/h2-10,16,18H,11-12H2,1H3/t16-,18+,19-/m1/s1.
What are the key properties of (1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one?
(1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one has a molecular weight of 326.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10R)-1-methoxy-10-(phenylmethoxymethyl)-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one is sourced from PubChem (CID 102011965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).