(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol

C16H27F3O5S2 — CID 10693436

IUPAC(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol
SMILESCSC(SC)[C@@H]([C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C16H27F3O5S2/c1-14(2)21-7-8(22-14)10(20)12-11(23-15(3,4)24-12)9(16(17,18)19)13(25-5)26-6/h8-13,20H,7H2,1-6H3/t8-,9-,10-,11-,12+/m1/s1
InChIKeyXMXPWWSWOJFRQT-OOCWMUITSA-N
MW420.52 g/mol
LogP3.25
Rot. Bonds6

About (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol

(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol (PubChem CID 10693436) has the molecular formula C16H27F3O5S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol
PubChem CID10693436
Molecular FormulaC16H27F3O5S2
Molecular Weight420.52 g/mol
Exact Mass420.13
IUPAC Name(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol
SMILESCSC(SC)[C@@H]([C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C16H27F3O5S2/c1-14(2)21-7-8(22-14)10(20)12-11(23-15(3,4)24-12)9(16(17,18)19)13(25-5)26-6/h8-13,20H,7H2,1-6H3/t8-,9-,10-,11-,12+/m1/s1
InChIKeyXMXPWWSWOJFRQT-OOCWMUITSA-N
XLogP3.25
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol?
The IUPAC name of (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol (CID 10693436) is (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol is CSC(SC)[C@@H]([C@H]1OC(C)(C)O[C@H]1[C@H](O)[C@H]1COC(C)(C)O1)C(F)(F)F.
What is the InChIKey of (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol?
The InChIKey is XMXPWWSWOJFRQT-OOCWMUITSA-N. The full InChI is InChI=1S/C16H27F3O5S2/c1-14(2)21-7-8(22-14)10(20)12-11(23-15(3,4)24-12)9(16(17,18)19)13(25-5)26-6/h8-13,20H,7H2,1-6H3/t8-,9-,10-,11-,12+/m1/s1.
What are the key properties of (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol?
(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol has a molecular weight of 420.52 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4S,5R)-2,2-dimethyl-5-[(2S)-1,1,1-trifluoro-3,3-bis(methylsulfanyl)propan-2-yl]-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 10693436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).