(3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol

C11H18O2S2 — CID 14570392

IUPAC(3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol
SMILESC[C@H]1[C@@H]2COC(C)(O)[C@@H]2CC12SCCS2
InChIInChI=1S/C11H18O2S2/c1-7-8-6-13-10(2,12)9(8)5-11(7)14-3-4-15-11/h7-9,12H,3-6H2,1-2H3/t7-,8-,9+,10?/m0/s1
InChIKeyMLHDECJMJCAPOR-IZJGZUANSA-N
MW246.40 g/mol
LogP2.17
Rot. Bonds

About (3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol

(3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol (PubChem CID 14570392) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is (3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol.

Molecular Properties

Compound Name(3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol
PubChem CID14570392
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Name(3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol
SMILESC[C@H]1[C@@H]2COC(C)(O)[C@@H]2CC12SCCS2
InChIInChI=1S/C11H18O2S2/c1-7-8-6-13-10(2,12)9(8)5-11(7)14-3-4-15-11/h7-9,12H,3-6H2,1-2H3/t7-,8-,9+,10?/m0/s1
InChIKeyMLHDECJMJCAPOR-IZJGZUANSA-N
XLogP2.17
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol?
The IUPAC name of (3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol (CID 14570392) is (3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol.
What is the SMILES notation for (3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol?
The canonical SMILES for (3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol is C[C@H]1[C@@H]2COC(C)(O)[C@@H]2CC12SCCS2.
What is the InChIKey of (3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol?
The InChIKey is MLHDECJMJCAPOR-IZJGZUANSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-7-8-6-13-10(2,12)9(8)5-11(7)14-3-4-15-11/h7-9,12H,3-6H2,1-2H3/t7-,8-,9+,10?/m0/s1.
What are the key properties of (3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol?
(3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol has a molecular weight of 246.40 g/mol, XLogP of 2.17, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,6'S,6'aR)-3',6'-dimethylspiro[1,3-dithiolane-2,5'-3a,4,6,6a-tetrahydro-1H-cyclopenta[c]furan]-3'-ol is sourced from PubChem (CID 14570392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).