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

C12H18O5S — CID 22858639

IUPAC(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbothialdehyde
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](C=S)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18O5S/c1-11(2)14-7-6(5-18)13-10-9(8(7)15-11)16-12(3,4)17-10/h5-10H,1-4H3/t6-,7+,8+,9-,10-/m1/s1
InChIKeyNNDHGPYNXPMNAU-SOYHJAILSA-N
MW274.34 g/mol
LogP1.38
Rot. Bonds1

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

(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbothialdehyde (PubChem CID 22858639) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbothialdehyde.

Molecular Properties

Compound Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbothialdehyde
PubChem CID22858639
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Name(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbothialdehyde
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](C=S)O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18O5S/c1-11(2)14-7-6(5-18)13-10-9(8(7)15-11)16-12(3,4)17-10/h5-10H,1-4H3/t6-,7+,8+,9-,10-/m1/s1
InChIKeyNNDHGPYNXPMNAU-SOYHJAILSA-N
XLogP1.38
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbothialdehyde?
The IUPAC name of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbothialdehyde (CID 22858639) is (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbothialdehyde.
What is the SMILES notation for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbothialdehyde?
The canonical SMILES for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbothialdehyde is CC1(C)O[C@H]2[C@@H](O1)[C@@H](C=S)O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbothialdehyde?
The InChIKey is NNDHGPYNXPMNAU-SOYHJAILSA-N. The full InChI is InChI=1S/C12H18O5S/c1-11(2)14-7-6(5-18)13-10-9(8(7)15-11)16-12(3,4)17-10/h5-10H,1-4H3/t6-,7+,8+,9-,10-/m1/s1.
What are the key properties of (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbothialdehyde?
(1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbothialdehyde has a molecular weight of 274.34 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbothialdehyde is sourced from PubChem (CID 22858639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).