(1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane

C17H24O4 — CID 70790142

IUPAC(1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane
SMILESCO[C@@H]1O[C@@]2(COCc3ccccc3)CC(C)[C@@H]1[C@@H]2OC
InChIInChI=1S/C17H24O4/c1-12-9-17(11-20-10-13-7-5-4-6-8-13)15(18-2)14(12)16(19-3)21-17/h4-8,12,14-16H,9-11H2,1-3H3/t12?,14-,15+,16-,17-/m1/s1
InChIKeyLJIATPPNMICRDM-SXLMRFEMSA-N
MW292.37 g/mol
LogP2.62
Rot. Bonds6

About (1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane

(1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane (PubChem CID 70790142) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is (1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane
PubChem CID70790142
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name(1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane
SMILESCO[C@@H]1O[C@@]2(COCc3ccccc3)CC(C)[C@@H]1[C@@H]2OC
InChIInChI=1S/C17H24O4/c1-12-9-17(11-20-10-13-7-5-4-6-8-13)15(18-2)14(12)16(19-3)21-17/h4-8,12,14-16H,9-11H2,1-3H3/t12?,14-,15+,16-,17-/m1/s1
InChIKeyLJIATPPNMICRDM-SXLMRFEMSA-N
XLogP2.62
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,3R,4R,5S,6R)-3-methoxy-4-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[4.1.0]heptan-5-ol
CID 11958276
(1S,4R,7S)-3-methoxy-7-phenylmethoxy-1-(phenylmethoxymethyl)-2,5-dioxabicyclo[2.2.1]heptane
CID 100938642
(1S,2R,3R,4R,5S)-4-methyl-2,3-bis(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 163488560
trans-(1S,2S)-N,2-dimethyl-4,4-bis(phenylmethoxymethyl)cyclopentan-1-amine
CID 102374726
(3S,5S)-2-methoxy-3-methyl-5-(phenylmethoxymethyl)oxolane
CID 71070891
[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70790141
5-methyl-1-[(1R,3R,5R,7S)-7-phenylmethoxy-5-(phenylmethoxyamino)-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]pyrimidine-2,4-dione
CID 101491642
[(5S,7R,8R)-7-methoxy-8-phenylmethoxy-3,6-dioxabicyclo[3.2.1]octan-5-yl]methanol
CID 59895841
[(1S,2S)-2-methyl-4,4-bis(phenylmethoxymethyl)cyclopentyl]methanol
CID 15473516
[2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate
CID 53342274
2,3,4-tris(phenylmethoxy)-1-(phenylmethoxymethyl)-6,8-dioxabicyclo[3.2.1]octane
CID 175814041
(2R,3S,4R,5S,6R)-6-methyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-2-ol
CID 134856100

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane (CID 70790142) is (1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane is CO[C@@H]1O[C@@]2(COCc3ccccc3)CC(C)[C@@H]1[C@@H]2OC.
What is the InChIKey of (1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane?
The InChIKey is LJIATPPNMICRDM-SXLMRFEMSA-N. The full InChI is InChI=1S/C17H24O4/c1-12-9-17(11-20-10-13-7-5-4-6-8-13)15(18-2)14(12)16(19-3)21-17/h4-8,12,14-16H,9-11H2,1-3H3/t12?,14-,15+,16-,17-/m1/s1.
What are the key properties of (1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane?
(1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane has a molecular weight of 292.37 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 70790142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).