(1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol

C16H24O6S2 — CID 131971297

IUPAC(1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
SMILESOC1[C@H]2OC(C3CCCS3)O[C@H]2C(O)[C@@H]2OC(C3CCCS3)O[C@@H]12
InChIInChI=1S/C16H24O6S2/c17-9-11-12(20-15(19-11)7-3-1-5-23-7)10(18)14-13(9)21-16(22-14)8-4-2-6-24-8/h7-18H,1-6H2/t7?,8?,9?,10?,11-,12-,13-,14+,15?,16?/m0/s1
InChIKeyLFGZWMPTZGZAAB-XCUMZDTHSA-N
MW376.50 g/mol
LogP0.73
Rot. Bonds2

About (1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol

(1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol (PubChem CID 131971297) has the molecular formula C16H24O6S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol.

Molecular Properties

Compound Name(1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
PubChem CID131971297
Molecular FormulaC16H24O6S2
Molecular Weight376.50 g/mol
Exact Mass376.10
IUPAC Name(1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol
SMILESOC1[C@H]2OC(C3CCCS3)O[C@H]2C(O)[C@@H]2OC(C3CCCS3)O[C@@H]12
InChIInChI=1S/C16H24O6S2/c17-9-11-12(20-15(19-11)7-3-1-5-23-7)10(18)14-13(9)21-16(22-14)8-4-2-6-24-8/h7-18H,1-6H2/t7?,8?,9?,10?,11-,12-,13-,14+,15?,16?/m0/s1
InChIKeyLFGZWMPTZGZAAB-XCUMZDTHSA-N
XLogP0.73
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol?
The IUPAC name of (1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol (CID 131971297) is (1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol.
What is the SMILES notation for (1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol?
The canonical SMILES for (1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol is OC1[C@H]2OC(C3CCCS3)O[C@H]2C(O)[C@@H]2OC(C3CCCS3)O[C@@H]12.
What is the InChIKey of (1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol?
The InChIKey is LFGZWMPTZGZAAB-XCUMZDTHSA-N. The full InChI is InChI=1S/C16H24O6S2/c17-9-11-12(20-15(19-11)7-3-1-5-23-7)10(18)14-13(9)21-16(22-14)8-4-2-6-24-8/h7-18H,1-6H2/t7?,8?,9?,10?,11-,12-,13-,14+,15?,16?/m0/s1.
What are the key properties of (1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol?
(1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol has a molecular weight of 376.50 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,7S,9S)-5,11-bis(thiolan-2-yl)-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecane-2,8-diol is sourced from PubChem (CID 131971297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).