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

C16H21FO3S — CID 134928067

IUPAC(1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol
SMILESCC1(CSc2ccc(F)cc2)OO[C@@H]2C[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C16H21FO3S/c1-15(18)8-7-11-9-14(15)19-20-16(11,2)10-21-13-5-3-12(17)4-6-13/h3-6,11,14,18H,7-10H2,1-2H3/t11-,14-,15-,16?/m1/s1
InChIKeyPAGUNLIOUXPWBT-GYBIIRLBSA-N
MW312.41 g/mol
LogP3.56
Rot. Bonds3

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

(1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol (PubChem CID 134928067) has the molecular formula C16H21FO3S and a molecular weight of 312.41 g/mol. Its IUPAC name is (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol.

Molecular Properties

Compound Name(1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol
PubChem CID134928067
Molecular FormulaC16H21FO3S
Molecular Weight312.41 g/mol
Exact Mass312.12
IUPAC Name(1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol
SMILESCC1(CSc2ccc(F)cc2)OO[C@@H]2C[C@H]1CC[C@@]2(C)O
InChIInChI=1S/C16H21FO3S/c1-15(18)8-7-11-9-14(15)19-20-16(11,2)10-21-13-5-3-12(17)4-6-13/h3-6,11,14,18H,7-10H2,1-2H3/t11-,14-,15-,16?/m1/s1
InChIKeyPAGUNLIOUXPWBT-GYBIIRLBSA-N
XLogP3.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol?
The IUPAC name of (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol (CID 134928067) is (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol.
What is the SMILES notation for (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol?
The canonical SMILES for (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol is CC1(CSc2ccc(F)cc2)OO[C@@H]2C[C@H]1CC[C@@]2(C)O.
What is the InChIKey of (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol?
The InChIKey is PAGUNLIOUXPWBT-GYBIIRLBSA-N. The full InChI is InChI=1S/C16H21FO3S/c1-15(18)8-7-11-9-14(15)19-20-16(11,2)10-21-13-5-3-12(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]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol?
(1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol has a molecular weight of 312.41 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8R)-4-[(4-fluorophenyl)sulfanylmethyl]-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol is sourced from PubChem (CID 134928067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).