(1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one

C18H24O3 — CID 22845171

IUPAC(1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one
SMILESC[C@@H]1C(=O)C[C@H]2C[C@@H]1OO[C@]2(C)CCCc1ccccc1
InChIInChI=1S/C18H24O3/c1-13-16(19)11-15-12-17(13)20-21-18(15,2)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,13,15,17H,6,9-12H2,1-2H3/t13-,15+,17+,18-/m1/s1
InChIKeySBGQGRVBTCGNMB-HUHSQHJXSA-N
MW288.39 g/mol
LogP3.71
Rot. Bonds4

About (1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one

(1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one (PubChem CID 22845171) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one
PubChem CID22845171
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one
SMILESC[C@@H]1C(=O)C[C@H]2C[C@@H]1OO[C@]2(C)CCCc1ccccc1
InChIInChI=1S/C18H24O3/c1-13-16(19)11-15-12-17(13)20-21-18(15,2)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,13,15,17H,6,9-12H2,1-2H3/t13-,15+,17+,18-/m1/s1
InChIKeySBGQGRVBTCGNMB-HUHSQHJXSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,5S,8R)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one
CID 57133708
(1S,4R,5R,8S)-4,8-dimethyl-4-[2-(4-phenylphenyl)ethenyl]-2,3-dioxabicyclo[3.3.1]nonan-7-one
CID 173361678
5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione
CID 118947181
(1R,4S,5S,8R)-4,8-dimethyl-4-non-1-enyl-2,3-dioxabicyclo[3.3.1]nonan-7-one
CID 57005593
[2-methyl-1-(3-phenylpropyl)cyclopropyl]methanol
CID 20672612
5,5-dimethyl-2-(3-phenylpropyl)cyclohexane-1,3-dione
CID 134953358
N-[1-(3-phenylpropyl)cyclohexyl]acetamide
CID 143104770
(1S,5R)-3,6,6-trimethyl-3-(3-phenylpropyl)bicyclo[3.1.0]hexane
CID 160840078
(1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 124527996
1,7,7-trimethyl-3-(3-phenylpropyl)-3-[4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 2750794
3-ethyl-3-(3-phenylpropyl)oxetan-2-one
CID 155351217
2-(1-methylcyclopropyl)ethylbenzene
CID 18548209

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one (CID 22845171) is (1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one is C[C@@H]1C(=O)C[C@H]2C[C@@H]1OO[C@]2(C)CCCc1ccccc1.
What is the InChIKey of (1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one?
The InChIKey is SBGQGRVBTCGNMB-HUHSQHJXSA-N. The full InChI is InChI=1S/C18H24O3/c1-13-16(19)11-15-12-17(13)20-21-18(15,2)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,13,15,17H,6,9-12H2,1-2H3/t13-,15+,17+,18-/m1/s1.
What are the key properties of (1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one?
(1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one has a molecular weight of 288.39 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,8S)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 22845171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).