(2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane

C16H20O4S — CID 54066153

IUPAC(2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane
SMILESC[C@@]12OC1CC1CC2OO[C@@]1(C)CS(=O)c1ccccc1
InChIInChI=1S/C16H20O4S/c1-15(10-21(17)12-6-4-3-5-7-12)11-8-13-16(2,18-13)14(9-11)19-20-15/h3-7,11,13-14H,8-10H2,1-2H3/t11?,13?,14?,15-,16+,21?/m0/s1
InChIKeyMDDLAIPIHZJABR-IMKLPTKASA-N
MW308.40 g/mol
LogP2.45
Rot. Bonds3

About (2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane

(2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane (PubChem CID 54066153) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is (2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane.

Molecular Properties

Compound Name(2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane
PubChem CID54066153
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name(2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane
SMILESC[C@@]12OC1CC1CC2OO[C@@]1(C)CS(=O)c1ccccc1
InChIInChI=1S/C16H20O4S/c1-15(10-21(17)12-6-4-3-5-7-12)11-8-13-16(2,18-13)14(9-11)19-20-15/h3-7,11,13-14H,8-10H2,1-2H3/t11?,13?,14?,15-,16+,21?/m0/s1
InChIKeyMDDLAIPIHZJABR-IMKLPTKASA-N
XLogP2.45
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,7R)-7-(benzenesulfonylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane
CID 44318944
(4R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-ol
CID 44319106
2-O-[(4S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 1-O-ethyl oxalate
CID 44318713
(4R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane
CID 44318772
2-O-[(4R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 1-O-ethyl oxalate
CID 44318785
[(4S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate
CID 44318786
[(4R)-4-(benzenesulfinylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate
CID 44318839
[(4R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] 3-oxobutanoate
CID 44318840
[(4S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate
CID 44318897
[(4R)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate
CID 44318907
(4S)-4-(benzenesulfonylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonane
CID 44318986
[(4S)-4-(benzenesulfinylmethyl)-4,8-dimethyl-2,3-dioxabicyclo[3.3.1]nonan-8-yl] acetate
CID 44319003

Frequently Asked Questions

What is the IUPAC name of (2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane?
The IUPAC name of (2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane (CID 54066153) is (2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane.
What is the SMILES notation for (2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane?
The canonical SMILES for (2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane is C[C@@]12OC1CC1CC2OO[C@@]1(C)CS(=O)c1ccccc1.
What is the InChIKey of (2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane?
The InChIKey is MDDLAIPIHZJABR-IMKLPTKASA-N. The full InChI is InChI=1S/C16H20O4S/c1-15(10-21(17)12-6-4-3-5-7-12)11-8-13-16(2,18-13)14(9-11)19-20-15/h3-7,11,13-14H,8-10H2,1-2H3/t11?,13?,14?,15-,16+,21?/m0/s1.
What are the key properties of (2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane?
(2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane has a molecular weight of 308.40 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R)-7-(benzenesulfinylmethyl)-2,7-dimethyl-3,8,9-trioxatricyclo[4.3.1.02,4]decane is sourced from PubChem (CID 54066153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).