(1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one

C16H20O4 — CID 11140353

IUPAC(1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
SMILESCC1(C)[C@H](OCc2ccccc2)C[C@@H]2OC(=O)C[C@H]1O2
InChIInChI=1S/C16H20O4/c1-16(2)12(18-10-11-6-4-3-5-7-11)9-15-19-13(16)8-14(17)20-15/h3-7,12-13,15H,8-10H2,1-2H3/t12-,13-,15+/m1/s1
InChIKeyYXJRTRFKBXLYFM-NFAWXSAZSA-N
MW276.33 g/mol
LogP2.66
Rot. Bonds3

About (1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one

(1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 11140353) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID11140353
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
SMILESCC1(C)[C@H](OCc2ccccc2)C[C@@H]2OC(=O)C[C@H]1O2
InChIInChI=1S/C16H20O4/c1-16(2)12(18-10-11-6-4-3-5-7-11)9-15-19-13(16)8-14(17)20-15/h3-7,12-13,15H,8-10H2,1-2H3/t12-,13-,15+/m1/s1
InChIKeyYXJRTRFKBXLYFM-NFAWXSAZSA-N
XLogP2.66
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one with MolForge

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Related Compounds

(1S,3S,5S)-2,2-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
CID 11265435
(3R)-2,2-dimethyl-3-phenylmethoxycyclobutan-1-one
CID 97041960
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
(4R,5R)-5-methyl-4-phenylmethoxy-5-propan-2-yloxolan-2-one
CID 101357836
N-ethyl-2,2-dimethyl-3-phenylmethoxycyclobutan-1-amine
CID 66358982
(1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 101074774
(1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 11141881
methyl (2R,4R)-6-oxo-4-phenylmethoxyoxane-2-carboxylate
CID 23255946
(4R)-3,3-dimethyl-4-phenylmethoxyoxolane
CID 68901005
(4S,5S)-1-benzyl-5-hydroxy-5-methyl-4-phenylmethoxypyrrolidin-2-one
CID 134918254
(2S,4R,6R)-5,5-dimethyl-6-(2-oxobutyl)-4-phenylmethoxyoxane-2-carbonitrile
CID 102346749
(1S,4R,5R)-7,7-dimethoxy-1,5-dimethyl-4-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-one
CID 10543686

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one (CID 11140353) is (1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one is CC1(C)[C@H](OCc2ccccc2)C[C@@H]2OC(=O)C[C@H]1O2.
What is the InChIKey of (1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is YXJRTRFKBXLYFM-NFAWXSAZSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(2)12(18-10-11-6-4-3-5-7-11)9-15-19-13(16)8-14(17)20-15/h3-7,12-13,15H,8-10H2,1-2H3/t12-,13-,15+/m1/s1.
What are the key properties of (1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one?
(1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 276.33 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7R)-6,6-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 11140353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).