(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane

C17H24O4 — CID 102280446

IUPAC(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane
SMILESCC1(C)OO[C@]2(CCCOCc3ccccc3)CC[C@@H]1O2
InChIInChI=1S/C17H24O4/c1-16(2)15-9-11-17(19-15,21-20-16)10-6-12-18-13-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyNSNFQGRERPKIEE-DOTOQJQBSA-N
MW292.37 g/mol
LogP3.60
Rot. Bonds6

About (1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane

(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane (PubChem CID 102280446) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is (1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane
PubChem CID102280446
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane
SMILESCC1(C)OO[C@]2(CCCOCc3ccccc3)CC[C@@H]1O2
InChIInChI=1S/C17H24O4/c1-16(2)15-9-11-17(19-15,21-20-16)10-6-12-18-13-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3/t15-,17+/m0/s1
InChIKeyNSNFQGRERPKIEE-DOTOQJQBSA-N
XLogP3.60
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
CID 10968408
(2R)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-ol
CID 131850860
(3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 10860699
(2R)-2-butyl-2-(3-phenylmethoxypropyl)oxirane
CID 102021945
3-[1-(chloromethyl)-2-methylcyclopropyl]propoxymethylbenzene
CID 165445447
6-(3-phenylmethoxypropyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 11807429
[1-(3-phenylmethoxypropyl)cyclobutyl]methanol
CID 11264817
3-[1-(bromomethyl)-3-methylcyclobutyl]propoxymethylbenzene
CID 165445921
(2S)-2-methyl-2-(3-phenylmethoxypropyl)cyclohexan-1-one
CID 11379955
2-methyl-2-(2-phenylmethoxyethyl)oxolane
CID 151587954
[(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 11371480
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane (CID 102280446) is (1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane is CC1(C)OO[C@]2(CCCOCc3ccccc3)CC[C@@H]1O2.
What is the InChIKey of (1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane?
The InChIKey is NSNFQGRERPKIEE-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H24O4/c1-16(2)15-9-11-17(19-15,21-20-16)10-6-12-18-13-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-13H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of (1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane?
(1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane has a molecular weight of 292.37 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-4,4-dimethyl-1-(3-phenylmethoxypropyl)-2,3,8-trioxabicyclo[3.2.1]octane is sourced from PubChem (CID 102280446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).