(3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran

C15H26O5S2 — CID 10807802

IUPAC(3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran
SMILESCSC1(SC)C[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C15H26O5S2/c1-13(2)16-8-10(18-13)12-11-9(17-14(3,4)19-11)7-15(20-12,21-5)22-6/h9-12H,7-8H2,1-6H3/t9-,10-,11-,12-/m1/s1
InChIKeySOJNGNZERUGHRZ-DDHJBXDOSA-N
MW350.50 g/mol
LogP2.83
Rot. Bonds3

About (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran

(3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran (PubChem CID 10807802) has the molecular formula C15H26O5S2 and a molecular weight of 350.50 g/mol. Its IUPAC name is (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran
PubChem CID10807802
Molecular FormulaC15H26O5S2
Molecular Weight350.50 g/mol
Exact Mass350.12
IUPAC Name(3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran
SMILESCSC1(SC)C[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O1
InChIInChI=1S/C15H26O5S2/c1-13(2)16-8-10(18-13)12-11-9(17-14(3,4)19-11)7-15(20-12,21-5)22-6/h9-12H,7-8H2,1-6H3/t9-,10-,11-,12-/m1/s1
InChIKeySOJNGNZERUGHRZ-DDHJBXDOSA-N
XLogP2.83
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran (CID 10807802) is (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran is CSC1(SC)C[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O1.
What is the InChIKey of (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is SOJNGNZERUGHRZ-DDHJBXDOSA-N. The full InChI is InChI=1S/C15H26O5S2/c1-13(2)16-8-10(18-13)12-11-9(17-14(3,4)19-11)7-15(20-12,21-5)22-6/h9-12H,7-8H2,1-6H3/t9-,10-,11-,12-/m1/s1.
What are the key properties of (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran?
(3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 350.50 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6-bis(methylsulfanyl)-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 10807802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).