(1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one

C16H20O3 — CID 11265435

IUPAC(1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
SMILESCC1(C)[C@@H](OCc2ccccc2)C[C@@H]2O[C@H]1CC2=O
InChIInChI=1S/C16H20O3/c1-16(2)14(9-13-12(17)8-15(16)19-13)18-10-11-6-4-3-5-7-11/h3-7,13-15H,8-10H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyMFTQHAWWHAVQDU-KKUMJFAQSA-N
MW260.33 g/mol
LogP2.73
Rot. Bonds3

About (1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one

(1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one (PubChem CID 11265435) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one.

Molecular Properties

Compound Name(1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
PubChem CID11265435
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
SMILESCC1(C)[C@@H](OCc2ccccc2)C[C@@H]2O[C@H]1CC2=O
InChIInChI=1S/C16H20O3/c1-16(2)14(9-13-12(17)8-15(16)19-13)18-10-11-6-4-3-5-7-11/h3-7,13-15H,8-10H2,1-2H3/t13-,14-,15-/m0/s1
InChIKeyMFTQHAWWHAVQDU-KKUMJFAQSA-N
XLogP2.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one with MolForge

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Related Compounds

(1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 11140353
(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
CID 97041960
(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
N-ethyl-2,2-dimethyl-3-phenylmethoxycyclobutan-1-amine
CID 66358982
(1S,2R,5S)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11032569
(1R,2S,5R)-1,5-dimethyl-2-phenylmethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101362915
(1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
CID 10543686
1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 154122310
cis-(1S,2S)-1-methyl-2-phenylmethoxycyclobutan-1-ol
CID 167259654
(1S,2S,4R,5R)-2,4-bis(phenylmethoxy)-8-oxabicyclo[3.2.1]octane
CID 71725331
trans-(2R,3S)-2-methyl-3-phenylmethoxy-2-[(Z)-prop-1-enyl]cyclohexan-1-one
CID 10658885

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one?
The IUPAC name of (1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one (CID 11265435) is (1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one.
What is the SMILES notation for (1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one?
The canonical SMILES for (1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one is CC1(C)[C@@H](OCc2ccccc2)C[C@@H]2O[C@H]1CC2=O.
What is the InChIKey of (1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one?
The InChIKey is MFTQHAWWHAVQDU-KKUMJFAQSA-N. The full InChI is InChI=1S/C16H20O3/c1-16(2)14(9-13-12(17)8-15(16)19-13)18-10-11-6-4-3-5-7-11/h3-7,13-15H,8-10H2,1-2H3/t13-,14-,15-/m0/s1.
What are the key properties of (1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one?
(1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one has a molecular weight of 260.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one is sourced from PubChem (CID 11265435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).