(1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane]

C12H19O5PS — CID 102057393

IUPAC(1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane]
SMILESCP1(=S)OC[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O1
InChIInChI=1S/C12H19O5PS/c1-18(19)13-7-8-9(17-18)10-11(14-8)16-12(15-10)5-3-2-4-6-12/h8-11H,2-7H2,1H3/t8-,9+,10-,11-,18?/m1/s1
InChIKeyZVYWCHPTECOHAZ-RIXIXXQWSA-N
MW306.32 g/mol
LogP2.14
Rot. Bonds

About (1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane]

(1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane] (PubChem CID 102057393) has the molecular formula C12H19O5PS and a molecular weight of 306.32 g/mol. Its IUPAC name is (1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane].

Molecular Properties

Compound Name(1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane]
PubChem CID102057393
Molecular FormulaC12H19O5PS
Molecular Weight306.32 g/mol
Exact Mass306.07
IUPAC Name(1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane]
SMILESCP1(=S)OC[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O1
InChIInChI=1S/C12H19O5PS/c1-18(19)13-7-8-9(17-18)10-11(14-8)16-12(15-10)5-3-2-4-6-12/h8-11H,2-7H2,1H3/t8-,9+,10-,11-,18?/m1/s1
InChIKeyZVYWCHPTECOHAZ-RIXIXXQWSA-N
XLogP2.14
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane]?
The IUPAC name of (1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane] (CID 102057393) is (1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane].
What is the SMILES notation for (1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane]?
The canonical SMILES for (1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane] is CP1(=S)OC[C@H]2O[C@@H]3OC4(CCCCC4)O[C@@H]3[C@H]2O1.
What is the InChIKey of (1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane]?
The InChIKey is ZVYWCHPTECOHAZ-RIXIXXQWSA-N. The full InChI is InChI=1S/C12H19O5PS/c1-18(19)13-7-8-9(17-18)10-11(14-8)16-12(15-10)5-3-2-4-6-12/h8-11H,2-7H2,1H3/t8-,9+,10-,11-,18?/m1/s1.
What are the key properties of (1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane]?
(1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane] has a molecular weight of 306.32 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8R)-11-methyl-11-sulfanylidenespiro[3,5,7,10,12-pentaoxa-11λ5-phosphatricyclo[6.4.0.02,6]dodecane-4,1'-cyclohexane] is sourced from PubChem (CID 102057393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).