(1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-8-hydroperoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane

C16H21FO4S — CID 134882684

IUPAC(1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-8-hydroperoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane
SMILESCC1(CSc2ccc(F)cc2)OO[C@@H]2C[C@H]1CC[C@@]2(C)OO
InChIInChI=1S/C16H21FO4S/c1-15(20-18)8-7-11-9-14(15)19-21-16(11,2)10-22-13-5-3-12(17)4-6-13/h3-6,11,14,18H,7-10H2,1-2H3/t11-,14-,15-,16?/m1/s1
InChIKeyABBSFUWULLZCFG-GYBIIRLBSA-N
MW328.40 g/mol
LogP4.06
Rot. Bonds4

About (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-8-hydroperoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane

(1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-8-hydroperoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane (PubChem CID 134882684) has the molecular formula C16H21FO4S and a molecular weight of 328.40 g/mol. Its IUPAC name is (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-8-hydroperoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-8-hydroperoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane
PubChem CID134882684
Molecular FormulaC16H21FO4S
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name(1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-8-hydroperoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane
SMILESCC1(CSc2ccc(F)cc2)OO[C@@H]2C[C@H]1CC[C@@]2(C)OO
InChIInChI=1S/C16H21FO4S/c1-15(20-18)8-7-11-9-14(15)19-21-16(11,2)10-22-13-5-3-12(17)4-6-13/h3-6,11,14,18H,7-10H2,1-2H3/t11-,14-,15-,16?/m1/s1
InChIKeyABBSFUWULLZCFG-GYBIIRLBSA-N
XLogP4.06
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-8-hydroperoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane?
The IUPAC name of (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-8-hydroperoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane (CID 134882684) is (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-8-hydroperoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-8-hydroperoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane?
The canonical SMILES for (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-8-hydroperoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane is CC1(CSc2ccc(F)cc2)OO[C@@H]2C[C@H]1CC[C@@]2(C)OO.
What is the InChIKey of (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-8-hydroperoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane?
The InChIKey is ABBSFUWULLZCFG-GYBIIRLBSA-N. The full InChI is InChI=1S/C16H21FO4S/c1-15(20-18)8-7-11-9-14(15)19-21-16(11,2)10-22-13-5-3-12(17)4-6-13/h3-6,11,14,18H,7-10H2,1-2H3/t11-,14-,15-,16?/m1/s1.
What are the key properties of (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-8-hydroperoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane?
(1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-8-hydroperoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane has a molecular weight of 328.40 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-8-hydroperoxy-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane is sourced from PubChem (CID 134882684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).