(3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

C21H40O3S — CID 67789132

IUPAC(3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESCCCCCCCC(CCCC)SC1(C)O[C@H](C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H40O3S/c1-7-9-11-12-13-15-17(14-10-8-2)25-21(6)19-18(16(3)22-21)23-20(4,5)24-19/h16-19H,7-15H2,1-6H3/t16-,17?,18-,19-,21?/m1/s1
InChIKeyZDYLKCRNQOHAOZ-SKZNFHJNSA-N
MW372.62 g/mol
LogP6.29
Rot. Bonds11

About (3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

(3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (PubChem CID 67789132) has the molecular formula C21H40O3S and a molecular weight of 372.62 g/mol. Its IUPAC name is (3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
PubChem CID67789132
Molecular FormulaC21H40O3S
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Name(3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESCCCCCCCC(CCCC)SC1(C)O[C@H](C)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C21H40O3S/c1-7-9-11-12-13-15-17(14-10-8-2)25-21(6)19-18(16(3)22-21)23-20(4,5)24-19/h16-19H,7-15H2,1-6H3/t16-,17?,18-,19-,21?/m1/s1
InChIKeyZDYLKCRNQOHAOZ-SKZNFHJNSA-N
XLogP6.29
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (CID 67789132) is (3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is CCCCCCCC(CCCC)SC1(C)O[C@H](C)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The InChIKey is ZDYLKCRNQOHAOZ-SKZNFHJNSA-N. The full InChI is InChI=1S/C21H40O3S/c1-7-9-11-12-13-15-17(14-10-8-2)25-21(6)19-18(16(3)22-21)23-20(4,5)24-19/h16-19H,7-15H2,1-6H3/t16-,17?,18-,19-,21?/m1/s1.
What are the key properties of (3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
(3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole has a molecular weight of 372.62 g/mol, XLogP of 6.29, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aR)-4-dodecan-5-ylsulfanyl-2,2,4,6-tetramethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is sourced from PubChem (CID 67789132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).