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

C18H24O3 — CID 57133708

IUPAC(1R,4S,5S,8R)-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-/m0/s1
InChIKeySBGQGRVBTCGNMB-NZPGVSJUSA-N
MW288.39 g/mol
LogP3.71
Rot. Bonds4

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

(1R,4S,5S,8R)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one (PubChem CID 57133708) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1R,4S,5S,8R)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1R,4S,5S,8R)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one
PubChem CID57133708
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(1R,4S,5S,8R)-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-/m0/s1
InChIKeySBGQGRVBTCGNMB-NZPGVSJUSA-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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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,8R)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1R,4S,5S,8R)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one (CID 57133708) is (1R,4S,5S,8R)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1R,4S,5S,8R)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1R,4S,5S,8R)-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 (1R,4S,5S,8R)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one?
The InChIKey is SBGQGRVBTCGNMB-NZPGVSJUSA-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-/m0/s1.
What are the key properties of (1R,4S,5S,8R)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one?
(1R,4S,5S,8R)-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 (1R,4S,5S,8R)-4,8-dimethyl-4-(3-phenylpropyl)-2,3-dioxabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 57133708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).