(1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one

C16H20O4 — CID 101074774

IUPAC(1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
SMILESC[C@@H]1[C@@H](OCc2ccccc2)[C@@H](C)[C@@H]2OC(=O)C[C@@H]1O2
InChIInChI=1S/C16H20O4/c1-10-13-8-14(17)20-16(19-13)11(2)15(10)18-9-12-6-4-3-5-7-12/h3-7,10-11,13,15-16H,8-9H2,1-2H3/t10-,11+,13-,15+,16-/m0/s1
InChIKeyLHMOMZNZTWJZHD-UXWFCTFPSA-N
MW276.33 g/mol
LogP2.52
Rot. Bonds3

About (1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one

(1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one (PubChem CID 101074774) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID101074774
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
SMILESC[C@@H]1[C@@H](OCc2ccccc2)[C@@H](C)[C@@H]2OC(=O)C[C@@H]1O2
InChIInChI=1S/C16H20O4/c1-10-13-8-14(17)20-16(19-13)11(2)15(10)18-9-12-6-4-3-5-7-12/h3-7,10-11,13,15-16H,8-9H2,1-2H3/t10-,11+,13-,15+,16-/m0/s1
InChIKeyLHMOMZNZTWJZHD-UXWFCTFPSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one with MolForge

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Related Compounds

(1R,4R,5R,6S,7R,8R)-4,6,8-trimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one
CID 46210993
8,9-bis(phenylmethoxy)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 162664103
[(2R,5S)-2,3,4,5,6-pentamethylcyclohexyl]oxymethylbenzene
CID 58078794
(1R,2R,3S,4S,5R,6S)-2,4-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-ol
CID 10869085
(1S,5S,7S,8R)-7-phenyl-8-phenylmethoxy-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 11141881
(3S,3aS,6aR)-2-[(R)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 101434850
(3S,3aS,6aR)-2-[(S)-hydroxy(phenyl)methyl]-3-phenylmethoxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 101434851
(2R,3S,3aS,6aR)-3-phenylmethoxy-2-[(R)-phenyl(phenylmethoxy)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 11070018
(2R,3R,3aS,6aR)-3-phenylmethoxy-2-[(R)-phenyl(phenylmethoxy)methyl]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 102030110
(3S,4R,5R)-2,3,5-trimethyl-4-phenylmethoxyoxane
CID 158772730
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
(3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-one
CID 164662534

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one (CID 101074774) is (1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one is C[C@@H]1[C@@H](OCc2ccccc2)[C@@H](C)[C@@H]2OC(=O)C[C@@H]1O2.
What is the InChIKey of (1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one?
The InChIKey is LHMOMZNZTWJZHD-UXWFCTFPSA-N. The full InChI is InChI=1S/C16H20O4/c1-10-13-8-14(17)20-16(19-13)11(2)15(10)18-9-12-6-4-3-5-7-12/h3-7,10-11,13,15-16H,8-9H2,1-2H3/t10-,11+,13-,15+,16-/m0/s1.
What are the key properties of (1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one?
(1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one has a molecular weight of 276.33 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6S,7R,8R)-6,8-dimethyl-7-phenylmethoxy-2,9-dioxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 101074774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).