(1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one

C18H24O5 — CID 10543686

IUPAC(1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
SMILESCOC1(OC)C(=O)[C@]2(C)O[C@@]1(C)CC[C@H]2OCc1ccccc1
InChIInChI=1S/C18H24O5/c1-16-11-10-14(22-12-13-8-6-5-7-9-13)17(2,23-16)15(19)18(16,20-3)21-4/h5-9,14H,10-12H2,1-4H3/t14-,16+,17-/m1/s1
InChIKeyKWFXELNLKQIPLR-HYVNUMGLSA-N
MW320.38 g/mol
LogP2.47
Rot. Bonds5

About (1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one

(1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one (PubChem CID 10543686) has the molecular formula C18H24O5 and a molecular weight of 320.38 g/mol. Its IUPAC name is (1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one.

Molecular Properties

Compound Name(1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
PubChem CID10543686
Molecular FormulaC18H24O5
Molecular Weight320.38 g/mol
Exact Mass320.16
IUPAC Name(1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
SMILESCOC1(OC)C(=O)[C@]2(C)O[C@@]1(C)CC[C@H]2OCc1ccccc1
InChIInChI=1S/C18H24O5/c1-16-11-10-14(22-12-13-8-6-5-7-9-13)17(2,23-16)15(19)18(16,20-3)21-4/h5-9,14H,10-12H2,1-4H3/t14-,16+,17-/m1/s1
InChIKeyKWFXELNLKQIPLR-HYVNUMGLSA-N
XLogP2.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one with MolForge

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Related Compounds

(1R,2S,5S)-5-methoxy-1-methyl-2-phenylmethoxy-9-oxabicyclo[3.3.1]nonane
CID 67906969
[(1R,2R)-2-methoxy-2-methylcyclopentyl]oxymethylbenzene
CID 101022105
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
CID 97041960
(1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
CID 11265435
(3R,4S)-3,7,7-trimethyl-4-phenylmethoxyoxepan-3-ol
CID 11311604
(4R,5R)-5-methyl-4-phenylmethoxy-5-propan-2-yloxolan-2-one
CID 101357836
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
(4R)-3,3-dimethyl-4-phenylmethoxyoxolane
CID 68901005
(1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 11140353
[(1R,2R)-2-methyl-2-phenylcyclopropyl]oxymethylbenzene
CID 100970284

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one?
The IUPAC name of (1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one (CID 10543686) is (1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one.
What is the SMILES notation for (1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one?
The canonical SMILES for (1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one is COC1(OC)C(=O)[C@]2(C)O[C@@]1(C)CC[C@H]2OCc1ccccc1.
What is the InChIKey of (1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one?
The InChIKey is KWFXELNLKQIPLR-HYVNUMGLSA-N. The full InChI is InChI=1S/C18H24O5/c1-16-11-10-14(22-12-13-8-6-5-7-9-13)17(2,23-16)15(19)18(16,20-3)21-4/h5-9,14H,10-12H2,1-4H3/t14-,16+,17-/m1/s1.
What are the key properties of (1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one?
(1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one has a molecular weight of 320.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one is sourced from PubChem (CID 10543686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).