(5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one

C16H26O6S2 — CID 100928127

IUPAC(5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one
SMILESCSC1(SC)C[C@H]([C@@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)OC1=O
InChIInChI=1S/C16H26O6S2/c1-14(2)18-8-10(20-14)12-11(21-15(3,4)22-12)9-7-16(23-5,24-6)13(17)19-9/h9-12H,7-8H2,1-6H3/t9-,10-,11+,12-/m1/s1
InChIKeyBUNUXKFSSUPSMH-WISYIIOYSA-N
MW378.51 g/mol
LogP2.40
Rot. Bonds4

About (5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one

(5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one (PubChem CID 100928127) has the molecular formula C16H26O6S2 and a molecular weight of 378.51 g/mol. Its IUPAC name is (5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one
PubChem CID100928127
Molecular FormulaC16H26O6S2
Molecular Weight378.51 g/mol
Exact Mass378.12
IUPAC Name(5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one
SMILESCSC1(SC)C[C@H]([C@@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)OC1=O
InChIInChI=1S/C16H26O6S2/c1-14(2)18-8-10(20-14)12-11(21-15(3,4)22-12)9-7-16(23-5,24-6)13(17)19-9/h9-12H,7-8H2,1-6H3/t9-,10-,11+,12-/m1/s1
InChIKeyBUNUXKFSSUPSMH-WISYIIOYSA-N
XLogP2.40
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10935035
(5S)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 21633354
methyl 3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-bis(ethylsulfanyl)propanoate
CID 14701333
(5R)-5-[(4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one
CID 10833533
ethyl 2-[(3aR,4S,6S,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate
CID 21631944
ethyl 2-[(3aR,4S,6R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate
CID 21631945
ethyl 2-[(3aR,4R,6R,6aS)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]acetate
CID 23250115
[(3aS,6R,6aS)-2,2-dimethyl-6-[(3R)-1-oxo-2-oxa-6,10-dithiaspiro[4.5]decan-3-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 25242043

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one?
The IUPAC name of (5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one (CID 100928127) is (5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one.
What is the SMILES notation for (5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one?
The canonical SMILES for (5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one is CSC1(SC)C[C@H]([C@@H]2OC(C)(C)O[C@@H]2[C@H]2COC(C)(C)O2)OC1=O.
What is the InChIKey of (5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one?
The InChIKey is BUNUXKFSSUPSMH-WISYIIOYSA-N. The full InChI is InChI=1S/C16H26O6S2/c1-14(2)18-8-10(20-14)12-11(21-15(3,4)22-12)9-7-16(23-5,24-6)13(17)19-9/h9-12H,7-8H2,1-6H3/t9-,10-,11+,12-/m1/s1.
What are the key properties of (5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one?
(5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one has a molecular weight of 378.51 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(methylsulfanyl)oxolan-2-one is sourced from PubChem (CID 100928127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).