(S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol

C14H24O4S2 — CID 134937723

IUPAC(S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol
SMILESCO[C@@H]1CC([C@H](O)C2SCCCS2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H24O4S2/c1-14(2)17-11-8(7-9(16-3)12(11)18-14)10(15)13-19-5-4-6-20-13/h8-13,15H,4-7H2,1-3H3/t8?,9-,10+,11-,12+/m1/s1
InChIKeyOSSGLZFNSYOTTA-FGLXMSFASA-N
MW320.48 g/mol
LogP2.10
Rot. Bonds3

About (S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol

(S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol (PubChem CID 134937723) has the molecular formula C14H24O4S2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol.

Molecular Properties

Compound Name(S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol
PubChem CID134937723
Molecular FormulaC14H24O4S2
Molecular Weight320.48 g/mol
Exact Mass320.11
IUPAC Name(S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol
SMILESCO[C@@H]1CC([C@H](O)C2SCCCS2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H24O4S2/c1-14(2)17-11-8(7-9(16-3)12(11)18-14)10(15)13-19-5-4-6-20-13/h8-13,15H,4-7H2,1-3H3/t8?,9-,10+,11-,12+/m1/s1
InChIKeyOSSGLZFNSYOTTA-FGLXMSFASA-N
XLogP2.10
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol?
The IUPAC name of (S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol (CID 134937723) is (S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol.
What is the SMILES notation for (S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol?
The canonical SMILES for (S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol is CO[C@@H]1CC([C@H](O)C2SCCCS2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol?
The InChIKey is OSSGLZFNSYOTTA-FGLXMSFASA-N. The full InChI is InChI=1S/C14H24O4S2/c1-14(2)17-11-8(7-9(16-3)12(11)18-14)10(15)13-19-5-4-6-20-13/h8-13,15H,4-7H2,1-3H3/t8?,9-,10+,11-,12+/m1/s1.
What are the key properties of (S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol?
(S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol has a molecular weight of 320.48 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(3aS,4R,6aR)-4-methoxy-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-(1,3-dithian-2-yl)methanol is sourced from PubChem (CID 134937723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).