(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane

C20H22O4 — CID 11370807

IUPAC(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
SMILESC[C@]12OC[C@H](O1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C20H22O4/c1-20-19(22-13-16-10-6-3-7-11-16)18(17(24-20)14-23-20)21-12-15-8-4-2-5-9-15/h2-11,17-19H,12-14H2,1H3/t17-,18+,19-,20-/m0/s1
InChIKeyAJJFSMRAXPPIEO-YRPNKDGESA-N
MW326.39 g/mol
LogP3.30
Rot. Bonds6

About (1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane

(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane (PubChem CID 11370807) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
PubChem CID11370807
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
SMILESC[C@]12OC[C@H](O1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1
InChIInChI=1S/C20H22O4/c1-20-19(22-13-16-10-6-3-7-11-16)18(17(24-20)14-23-20)21-12-15-8-4-2-5-9-15/h2-11,17-19H,12-14H2,1H3/t17-,18+,19-,20-/m0/s1
InChIKeyAJJFSMRAXPPIEO-YRPNKDGESA-N
XLogP3.30
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane (CID 11370807) is (1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane is C[C@]12OC[C@H](O1)[C@@H](OCc1ccccc1)[C@@H]2OCc1ccccc1.
What is the InChIKey of (1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane?
The InChIKey is AJJFSMRAXPPIEO-YRPNKDGESA-N. The full InChI is InChI=1S/C20H22O4/c1-20-19(22-13-16-10-6-3-7-11-16)18(17(24-20)14-23-20)21-12-15-8-4-2-5-9-15/h2-11,17-19H,12-14H2,1H3/t17-,18+,19-,20-/m0/s1.
What are the key properties of (1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane?
(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane has a molecular weight of 326.39 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 11370807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).