(1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane

C20H22O4 — CID 134936663

IUPAC(1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane
SMILESC[C@@H]1O[C@@H]2O[C@H]([C@H]1OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C20H22O4/c1-14-17(21-12-15-8-4-2-5-9-15)18-19(20(23-14)24-18)22-13-16-10-6-3-7-11-16/h2-11,14,17-20H,12-13H2,1H3/t14-,17-,18+,19+,20+/m0/s1
InChIKeyJBERUYXQWHIMID-IGGMLHCZSA-N
MW326.39 g/mol
LogP3.30
Rot. Bonds6

About (1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane

(1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane (PubChem CID 134936663) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name(1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane
PubChem CID134936663
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane
SMILESC[C@@H]1O[C@@H]2O[C@H]([C@H]1OCc1ccccc1)[C@H]2OCc1ccccc1
InChIInChI=1S/C20H22O4/c1-14-17(21-12-15-8-4-2-5-9-15)18-19(20(23-14)24-18)22-13-16-10-6-3-7-11-16/h2-11,14,17-20H,12-13H2,1H3/t14-,17-,18+,19+,20+/m0/s1
InChIKeyJBERUYXQWHIMID-IGGMLHCZSA-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

Analyze (1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane with MolForge

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Related Compounds

(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
2-[(hydroxyamino)methyl]-6-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
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(2R,4R)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 59270262
(2R,3S,4R,6S)-2-methyl-3,6-bis(phenylmethoxy)oxan-4-ol
CID 14466621
(2R,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 102142905
(2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 11123271
(1R,2S,4R,5R,7S)-4-methoxy-7-methyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 170851120
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
(6S,7S)-7-[(2S,4R,5S)-3,6-dimethyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,5-dimethyl-6-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 90788540
(3R,3aS,4S,5S,6S,7aR)-3-iodo-6-methyl-4,5-bis(phenylmethoxy)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran
CID 102276269
(3aR,5S,6S,7R,7aR)-2-ethoxy-2,5-dimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 71812483

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane?
The IUPAC name of (1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane (CID 134936663) is (1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane.
What is the SMILES notation for (1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane?
The canonical SMILES for (1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane is C[C@@H]1O[C@@H]2O[C@H]([C@H]1OCc1ccccc1)[C@H]2OCc1ccccc1.
What is the InChIKey of (1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane?
The InChIKey is JBERUYXQWHIMID-IGGMLHCZSA-N. The full InChI is InChI=1S/C20H22O4/c1-14-17(21-12-15-8-4-2-5-9-15)18-19(20(23-14)24-18)22-13-16-10-6-3-7-11-16/h2-11,14,17-20H,12-13H2,1H3/t14-,17-,18+,19+,20+/m0/s1.
What are the key properties of (1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane?
(1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]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 (1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane is sourced from PubChem (CID 134936663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).