(1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C18H24O7S — CID 134928136

IUPAC(1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](S(=O)(=O)Cc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H24O7S/c1-17(2)22-12-13-15(25-18(3,4)23-13)21-16(14(12)24-17)26(19,20)10-11-8-6-5-7-9-11/h5-9,12-16H,10H2,1-4H3/t12-,13-,14-,15-,16-/m1/s1
InChIKeySQVATLFLWCRSIF-OXGONZEZSA-N
MW384.45 g/mol
LogP1.96
Rot. Bonds3

About (1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 134928136) has the molecular formula C18H24O7S and a molecular weight of 384.45 g/mol. Its IUPAC name is (1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

Compound Name(1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
PubChem CID134928136
Molecular FormulaC18H24O7S
Molecular Weight384.45 g/mol
Exact Mass384.12
IUPAC Name(1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](S(=O)(=O)Cc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H24O7S/c1-17(2)22-12-13-15(25-18(3,4)23-13)21-16(14(12)24-17)26(19,20)10-11-8-6-5-7-9-11/h5-9,12-16H,10H2,1-4H3/t12-,13-,14-,15-,16-/m1/s1
InChIKeySQVATLFLWCRSIF-OXGONZEZSA-N
XLogP1.96
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane with MolForge

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Related Compounds

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[(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
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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The IUPAC name of (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) is (1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.
What is the SMILES notation for (1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The canonical SMILES for (1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is CC1(C)O[C@H]2[C@@H](O1)[C@@H](S(=O)(=O)Cc1ccccc1)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
The InChIKey is SQVATLFLWCRSIF-OXGONZEZSA-N. The full InChI is InChI=1S/C18H24O7S/c1-17(2)22-12-13-15(25-18(3,4)23-13)21-16(14(12)24-17)26(19,20)10-11-8-6-5-7-9-11/h5-9,12-16H,10H2,1-4H3/t12-,13-,14-,15-,16-/m1/s1.
What are the key properties of (1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?
(1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 384.45 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,8R,9R)-8-benzylsulfonyl-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 134928136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).