(2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane

C17H32O3S3 — CID 11474487

IUPAC(2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane
SMILESCSC(C[C@H]1O[C@H](CC2COC(C)(C)O2)CC[C@H]1C)(SC)SC
InChIInChI=1S/C17H32O3S3/c1-12-7-8-13(9-14-11-18-16(2,3)20-14)19-15(12)10-17(21-4,22-5)23-6/h12-15H,7-11H2,1-6H3/t12-,13+,14?,15-/m1/s1
InChIKeyPVXVVYXUVARKTE-IZGVIRRGSA-N
MW380.64 g/mol
LogP4.84
Rot. Bonds7

About (2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane

(2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane (PubChem CID 11474487) has the molecular formula C17H32O3S3 and a molecular weight of 380.64 g/mol. Its IUPAC name is (2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane.

Molecular Properties

Compound Name(2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane
PubChem CID11474487
Molecular FormulaC17H32O3S3
Molecular Weight380.64 g/mol
Exact Mass380.15
IUPAC Name(2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane
SMILESCSC(C[C@H]1O[C@H](CC2COC(C)(C)O2)CC[C@H]1C)(SC)SC
InChIInChI=1S/C17H32O3S3/c1-12-7-8-13(9-14-11-18-16(2,3)20-14)19-15(12)10-17(21-4,22-5)23-6/h12-15H,7-11H2,1-6H3/t12-,13+,14?,15-/m1/s1
InChIKeyPVXVVYXUVARKTE-IZGVIRRGSA-N
XLogP4.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.64
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
CID 134937582
(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-[2-(10-methylundecyl)-1,3-dithian-2-yl]ethanol
CID 10388120
(4R,5R)-4-[(2R)-3-(1,3-dithian-2-yl)-2-methylpropyl]-2,2-dimethyl-5-propan-2-yl-1,3-dioxolane
CID 10903246
[(4S,5S,6R)-6-[(1R)-1-(1,3-dithiolan-2-yl)butyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]methyl acetate
CID 10904550
(4R,5R)-2-(1,3-dithian-2-ylmethyl)-4,5-bis(3-methoxypentan-3-yl)-1,3-dioxolane
CID 11133276
(4S,5R,6R)-4-[[(R)-tert-butylsulfinyl]methyl]-6-(2-heptyl-1,3-dioxolan-2-yl)-2,2,5-trimethyl-1,3-dioxane
CID 11654644
(4S)-4-[(2S,4R)-4-(1,3-dithian-2-yl)-2-(methoxymethoxy)pentyl]-2,2-dimethyl-1,3-dioxolane
CID 122228341

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane?
The IUPAC name of (2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane (CID 11474487) is (2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane.
What is the SMILES notation for (2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane?
The canonical SMILES for (2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane is CSC(C[C@H]1O[C@H](CC2COC(C)(C)O2)CC[C@H]1C)(SC)SC.
What is the InChIKey of (2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane?
The InChIKey is PVXVVYXUVARKTE-IZGVIRRGSA-N. The full InChI is InChI=1S/C17H32O3S3/c1-12-7-8-13(9-14-11-18-16(2,3)20-14)19-15(12)10-17(21-4,22-5)23-6/h12-15H,7-11H2,1-6H3/t12-,13+,14?,15-/m1/s1.
What are the key properties of (2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane?
(2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane has a molecular weight of 380.64 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,6S)-6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-2-[2,2,2-tris(methylsulfanyl)ethyl]oxane is sourced from PubChem (CID 11474487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).