(3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

C21H40O4S — CID 67789130

IUPAC(3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCCCCCCCCCCCCSC[C@H]1OC(OC)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C21H40O4S/c1-5-6-7-8-9-10-11-12-13-14-15-26-16-17-18-19(20(22-4)23-17)25-21(2,3)24-18/h17-20H,5-16H2,1-4H3/t17-,18-,19-,20?/m1/s1
InChIKeyCAUUSFUDDGRXPB-SDWZKWEYSA-N
MW388.61 g/mol
LogP5.53
Rot. Bonds14

About (3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole

(3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (PubChem CID 67789130) has the molecular formula C21H40O4S and a molecular weight of 388.61 g/mol. Its IUPAC name is (3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
PubChem CID67789130
Molecular FormulaC21H40O4S
Molecular Weight388.61 g/mol
Exact Mass388.26
IUPAC Name(3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
SMILESCCCCCCCCCCCCSC[C@H]1OC(OC)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C21H40O4S/c1-5-6-7-8-9-10-11-12-13-14-15-26-16-17-18-19(20(22-4)23-17)25-21(2,3)24-18/h17-20H,5-16H2,1-4H3/t17-,18-,19-,20?/m1/s1
InChIKeyCAUUSFUDDGRXPB-SDWZKWEYSA-N
XLogP5.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.61
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole (CID 67789130) is (3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is CCCCCCCCCCCCSC[C@H]1OC(OC)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of (3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
The InChIKey is CAUUSFUDDGRXPB-SDWZKWEYSA-N. The full InChI is InChI=1S/C21H40O4S/c1-5-6-7-8-9-10-11-12-13-14-15-26-16-17-18-19(20(22-4)23-17)25-21(2,3)24-18/h17-20H,5-16H2,1-4H3/t17-,18-,19-,20?/m1/s1.
What are the key properties of (3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole?
(3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole has a molecular weight of 388.61 g/mol, XLogP of 5.53, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-6-(dodecylsulfanylmethyl)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole is sourced from PubChem (CID 67789130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).