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

C16H22O2S — CID 10901937

IUPAC(1R,4R,5R,8R)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane
SMILESC[C@@H]1CC[C@@H]2C[C@H]1OO[C@@]2(C)CSc1ccccc1
InChIInChI=1S/C16H22O2S/c1-12-8-9-13-10-15(12)17-18-16(13,2)11-19-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3/t12-,13-,15-,16+/m1/s1
InChIKeyGQIPPXGAOWQPKU-XOUADPBQSA-N
MW278.42 g/mol
LogP4.30
Rot. Bonds3

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

(1R,4R,5R,8R)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane (PubChem CID 10901937) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is (1R,4R,5R,8R)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,4R,5R,8R)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane
PubChem CID10901937
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name(1R,4R,5R,8R)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane
SMILESC[C@@H]1CC[C@@H]2C[C@H]1OO[C@@]2(C)CSc1ccccc1
InChIInChI=1S/C16H22O2S/c1-12-8-9-13-10-15(12)17-18-16(13,2)11-19-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3/t12-,13-,15-,16+/m1/s1
InChIKeyGQIPPXGAOWQPKU-XOUADPBQSA-N
XLogP4.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.30
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,4R,5R,8R)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane?
The IUPAC name of (1R,4R,5R,8R)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane (CID 10901937) is (1R,4R,5R,8R)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,4R,5R,8R)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane?
The canonical SMILES for (1R,4R,5R,8R)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane is C[C@@H]1CC[C@@H]2C[C@H]1OO[C@@]2(C)CSc1ccccc1.
What is the InChIKey of (1R,4R,5R,8R)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane?
The InChIKey is GQIPPXGAOWQPKU-XOUADPBQSA-N. The full InChI is InChI=1S/C16H22O2S/c1-12-8-9-13-10-15(12)17-18-16(13,2)11-19-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3/t12-,13-,15-,16+/m1/s1.
What are the key properties of (1R,4R,5R,8R)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane?
(1R,4R,5R,8R)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane has a molecular weight of 278.42 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5R,8R)-4,8-dimethyl-4-(phenylsulfanylmethyl)-2,3-dioxabicyclo[3.3.1]nonane is sourced from PubChem (CID 10901937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).