(1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane

C21H24O5 — CID 100938642

IUPAC(1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane
SMILESCOC1O[C@@]2(COCc3ccccc3)CO[C@@H]1[C@@H]2OCc1ccccc1
InChIInChI=1S/C21H24O5/c1-22-20-18-19(24-13-17-10-6-3-7-11-17)21(26-20,15-25-18)14-23-12-16-8-4-2-5-9-16/h2-11,18-20H,12-15H2,1H3/t18-,19+,20?,21+/m1/s1
InChIKeyMHFIXIZPCXNGLH-NZKBUGBHSA-N
MW356.42 g/mol
LogP2.93
Rot. Bonds8

About (1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane

(1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane (PubChem CID 100938642) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane
PubChem CID100938642
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane
SMILESCOC1O[C@@]2(COCc3ccccc3)CO[C@@H]1[C@@H]2OCc1ccccc1
InChIInChI=1S/C21H24O5/c1-22-20-18-19(24-13-17-10-6-3-7-11-17)21(26-20,15-25-18)14-23-12-16-8-4-2-5-9-16/h2-11,18-20H,12-15H2,1H3/t18-,19+,20?,21+/m1/s1
InChIKeyMHFIXIZPCXNGLH-NZKBUGBHSA-N
XLogP2.93
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,4R,7S)-3-methoxy-7-[(4-methoxyphenyl)methoxy]-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 13009662
2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 175814041
(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 163488560
(1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol
CID 11958276
5-methyl-1-[(1S,3S,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 15374268
1-[(1S,3R,4R,7S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 57310848
(1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane
CID 70790142
(1S,3S,4S,7S)-7-[(4-methoxyphenyl)methoxy]-1-[(4-methoxyphenyl)methoxymethyl]-3-naphthalen-1-yl-2,5-dioxabicyclo[2.2.1]heptane
CID 10929334
[(5S,7R,8R)-7-methoxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methanol
CID 59895841
(4-methylphenyl)-[5-methyl-3-[(1R,3R,4S)-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-2,6-bis(sulfanylidene)pyrimidin-1-yl]methanone
CID 89354693
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane (CID 100938642) is (1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane is COC1O[C@@]2(COCc3ccccc3)CO[C@@H]1[C@@H]2OCc1ccccc1.
What is the InChIKey of (1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane?
The InChIKey is MHFIXIZPCXNGLH-NZKBUGBHSA-N. The full InChI is InChI=1S/C21H24O5/c1-22-20-18-19(24-13-17-10-6-3-7-11-17)21(26-20,15-25-18)14-23-12-16-8-4-2-5-9-16/h2-11,18-20H,12-15H2,1H3/t18-,19+,20?,21+/m1/s1.
What are the key properties of (1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane?
(1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane has a molecular weight of 356.42 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 100938642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).