(1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane

C17H20O6S — CID 134917376

IUPAC(1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane
SMILESCC1(C)O[C@H]2O[C@H]3[C@@H](OC4(SCc5ccccc5)OC[C@H]3O4)[C@H]2O1
InChIInChI=1S/C17H20O6S/c1-16(2)21-14-13-12(19-15(14)23-16)11-8-18-17(20-11,22-13)24-9-10-6-4-3-5-7-10/h3-7,11-15H,8-9H2,1-2H3/t11-,12-,13-,14-,15-,17?/m1/s1
InChIKeyGXPGCEWIKXARQU-IMAWRBALSA-N
MW352.41 g/mol
LogP2.22
Rot. Bonds3

About (1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane

(1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane (PubChem CID 134917376) has the molecular formula C17H20O6S and a molecular weight of 352.41 g/mol. Its IUPAC name is (1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane.

Molecular Properties

Compound Name(1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane
PubChem CID134917376
Molecular FormulaC17H20O6S
Molecular Weight352.41 g/mol
Exact Mass352.10
IUPAC Name(1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane
SMILESCC1(C)O[C@H]2O[C@H]3[C@@H](OC4(SCc5ccccc5)OC[C@H]3O4)[C@H]2O1
InChIInChI=1S/C17H20O6S/c1-16(2)21-14-13-12(19-15(14)23-16)11-8-18-17(20-11,22-13)24-9-10-6-4-3-5-7-10/h3-7,11-15H,8-9H2,1-2H3/t11-,12-,13-,14-,15-,17?/m1/s1
InChIKeyGXPGCEWIKXARQU-IMAWRBALSA-N
XLogP2.22
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane with MolForge

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Related Compounds

(4R,4aS,6R,7S,7aR)-7-benzylsulfanyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine
CID 102494037
(1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
CID 134928136
[(3aR,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate
CID 135050552
Methyl 2-s-benzyl-3,4-o-cyclohexane-1,1-diyl-2-thiopentopyranoside
CID 275067
6-S-Benzyl-1,2-O-(1-methylethylidene)-6-thiohexofuranose
CID 298780
[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1R)-1-phenylbut-3-ene-1-sulfonate
CID 11305571
[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate
CID 11384436
9-(Benzylsulfanylmethyl)-2,6,8-trioxabicyclo[5.2.2]undecane-10,11-diol;methane
CID 161578289
1-o-Acetyl-2-s-benzyl-3,4-o-cyclohexane-1,1-diyl-2-thiopentopyranose
CID 276734
(1R)-1-[(3aR,5R,6S,6aS)-6-benzylsulfanyl-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 10087764
(1R)-1-[(3aR,5R,6S,6aS)-2,2-dimethyl-6-(2-phenylethylsulfanyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 10359923
[(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] phenylmethanesulfonate
CID 11373339

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane?
The IUPAC name of (1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane (CID 134917376) is (1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane.
What is the SMILES notation for (1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane?
The canonical SMILES for (1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane is CC1(C)O[C@H]2O[C@H]3[C@@H](OC4(SCc5ccccc5)OC[C@H]3O4)[C@H]2O1.
What is the InChIKey of (1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane?
The InChIKey is GXPGCEWIKXARQU-IMAWRBALSA-N. The full InChI is InChI=1S/C17H20O6S/c1-16(2)21-14-13-12(19-15(14)23-16)11-8-18-17(20-11,22-13)24-9-10-6-4-3-5-7-10/h3-7,11-15H,8-9H2,1-2H3/t11-,12-,13-,14-,15-,17?/m1/s1.
What are the key properties of (1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane?
(1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane has a molecular weight of 352.41 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,8R,9R)-11-benzylsulfanyl-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane is sourced from PubChem (CID 134917376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).