(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane

C16H26O4S2 — CID 10337704

IUPAC(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]([C@@H]2CC23SCCCS3)O1
InChIInChI=1S/C16H26O4S2/c1-14(2)17-9-11(18-14)13-12(19-15(3,4)20-13)10-8-16(10)21-6-5-7-22-16/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13+/m0/s1
InChIKeyMRANJLAVUQRLAC-UMSGYPCISA-N
MW346.51 g/mol
LogP3.24
Rot. Bonds2

About (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane

(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 10337704) has the molecular formula C16H26O4S2 and a molecular weight of 346.51 g/mol. Its IUPAC name is (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane
PubChem CID10337704
Molecular FormulaC16H26O4S2
Molecular Weight346.51 g/mol
Exact Mass346.13
IUPAC Name(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane
SMILESCC1(C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]([C@@H]2CC23SCCCS3)O1
InChIInChI=1S/C16H26O4S2/c1-14(2)17-9-11(18-14)13-12(19-15(3,4)20-13)10-8-16(10)21-6-5-7-22-16/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13+/m0/s1
InChIKeyMRANJLAVUQRLAC-UMSGYPCISA-N
XLogP3.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane (CID 10337704) is (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane is CC1(C)O[C@H]([C@H]2COC(C)(C)O2)[C@@H]([C@@H]2CC23SCCCS3)O1.
What is the InChIKey of (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is MRANJLAVUQRLAC-UMSGYPCISA-N. The full InChI is InChI=1S/C16H26O4S2/c1-14(2)17-9-11(18-14)13-12(19-15(3,4)20-13)10-8-16(10)21-6-5-7-22-16/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13+/m0/s1.
What are the key properties of (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane?
(4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 346.51 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(2S)-4,8-dithiaspiro[2.5]octan-2-yl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 10337704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).