1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one

C28H36O6 — CID 134940137

IUPAC1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one
SMILESCCC(=O)C1CC(OCc2ccc(OC)cc2)C2CC(O2)[C@H](CCCOCc2ccccc2)O1
InChIInChI=1S/C28H36O6/c1-3-23(29)25-16-26(32-19-21-11-13-22(30-2)14-12-21)28-17-27(34-28)24(33-25)10-7-15-31-18-20-8-5-4-6-9-20/h4-6,8-9,11-14,24-28H,3,7,10,15-19H2,1-2H3/t24-,25?,26?,27?,28?/m0/s1
InChIKeyJDTASLXEFVJSIM-GDAXPNNXSA-N
MW468.59 g/mol
LogP4.87
Rot. Bonds12

About 1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one

1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one (PubChem CID 134940137) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is 1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one
PubChem CID134940137
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one
SMILESCCC(=O)C1CC(OCc2ccc(OC)cc2)C2CC(O2)[C@H](CCCOCc2ccccc2)O1
InChIInChI=1S/C28H36O6/c1-3-23(29)25-16-26(32-19-21-11-13-22(30-2)14-12-21)28-17-27(34-28)24(33-25)10-7-15-31-18-20-8-5-4-6-9-20/h4-6,8-9,11-14,24-28H,3,7,10,15-19H2,1-2H3/t24-,25?,26?,27?,28?/m0/s1
InChIKeyJDTASLXEFVJSIM-GDAXPNNXSA-N
XLogP4.87
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4aS,7S,9aR)-7-[(4-methoxyphenyl)methoxy]-6-methylidene-3-phenylmethoxy-2-(3-phenylmethoxypropyl)-2,3,4,4a,7,8,9,9a-octahydropyrano[3,2-b]oxepine
CID 122385504
(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
CID 11268344
(1R,3S,4R)-2-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)cyclohexan-1-ol
CID 90854427
(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 88524591
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 11382284
1-[(2S,3R)-3-(3-phenylmethoxypropyl)oxiran-2-yl]ethanone
CID 135054286
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2S,3S,4R,5R,6R)-2-[3-(methoxymethoxy)propyl]-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)-6-[[(2R,3S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyran-6-yl]methyl]oxane
CID 100915549
methyl (2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2R,3R,5S)-5-methoxy-3-phenylmethoxyoxolan-2-yl]-2-[(2,2,2-trichloroacetyl)amino]propanoate
CID 11261836
[(2S,3R,5S,6R)-2-deuterio-6-[(4-methoxyphenyl)methoxymethyl]-5-phenylmethoxyoxan-3-yl] acetate
CID 53243071
(7R)-3-[(4-methoxyphenyl)methoxy]-7-(phenylmethoxymethyl)-5-(8-phenylmethoxyoctyl)-6,8-dioxabicyclo[3.2.1]octane
CID 134998605

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one?
The IUPAC name of 1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one (CID 134940137) is 1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one.
What is the SMILES notation for 1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one?
The canonical SMILES for 1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one is CCC(=O)C1CC(OCc2ccc(OC)cc2)C2CC(O2)[C@H](CCCOCc2ccccc2)O1.
What is the InChIKey of 1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one?
The InChIKey is JDTASLXEFVJSIM-GDAXPNNXSA-N. The full InChI is InChI=1S/C28H36O6/c1-3-23(29)25-16-26(32-19-21-11-13-22(30-2)14-12-21)28-17-27(34-28)24(33-25)10-7-15-31-18-20-8-5-4-6-9-20/h4-6,8-9,11-14,24-28H,3,7,10,15-19H2,1-2H3/t24-,25?,26?,27?,28?/m0/s1.
What are the key properties of 1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one?
1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one has a molecular weight of 468.59 g/mol, XLogP of 4.87, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-[(4-methoxyphenyl)methoxy]-2-(3-phenylmethoxypropyl)-3,8-dioxabicyclo[5.1.1]nonan-4-yl]propan-1-one is sourced from PubChem (CID 134940137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).