(3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol

C36H70O8Si — CID 160617513

IUPAC(3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol
SMILESCC1(C)O[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)OC(O)[C@H]2O1.CCCCCCCCCCCCC=C[C@H]1OC(C)(C)O[C@H]1[C@@H](O)CC
InChIInChI=1S/C22H42O3.C14H28O5Si/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-21(19(23)6-2)25-22(3,4)24-20;1-13(2,3)20(6,7)16-8-9-10-11(12(15)17-9)19-14(4,5)18-10/h17-21,23H,5-16H2,1-4H3;9-12,15H,8H2,1-7H3/t19-,20+,21-;9-,10-,11-,12?/m00/s1
InChIKeyRGGZJJFUZMRBLS-FRVKHTJTSA-N
MW659.03 g/mol
LogP8.39
Rot. Bonds17

About (3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol

(3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol (PubChem CID 160617513) has the molecular formula C36H70O8Si and a molecular weight of 659.03 g/mol. Its IUPAC name is (3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol.

Molecular Properties

Compound Name(3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol
PubChem CID160617513
Molecular FormulaC36H70O8Si
Molecular Weight659.03 g/mol
Exact Mass658.48
IUPAC Name(3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol
SMILESCC1(C)O[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)OC(O)[C@H]2O1.CCCCCCCCCCCCC=C[C@H]1OC(C)(C)O[C@H]1[C@@H](O)CC
InChIInChI=1S/C22H42O3.C14H28O5Si/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-21(19(23)6-2)25-22(3,4)24-20;1-13(2,3)20(6,7)16-8-9-10-11(12(15)17-9)19-14(4,5)18-10/h17-21,23H,5-16H2,1-4H3;9-12,15H,8H2,1-7H3/t19-,20+,21-;9-,10-,11-,12?/m00/s1
InChIKeyRGGZJJFUZMRBLS-FRVKHTJTSA-N
XLogP8.39
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.03
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol?
The IUPAC name of (3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol (CID 160617513) is (3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol.
What is the SMILES notation for (3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol?
The canonical SMILES for (3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol is CC1(C)O[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)OC(O)[C@H]2O1.CCCCCCCCCCCCC=C[C@H]1OC(C)(C)O[C@H]1[C@@H](O)CC.
What is the InChIKey of (3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol?
The InChIKey is RGGZJJFUZMRBLS-FRVKHTJTSA-N. The full InChI is InChI=1S/C22H42O3.C14H28O5Si/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-20-21(19(23)6-2)25-22(3,4)24-20;1-13(2,3)20(6,7)16-8-9-10-11(12(15)17-9)19-14(4,5)18-10/h17-21,23H,5-16H2,1-4H3;9-12,15H,8H2,1-7H3/t19-,20+,21-;9-,10-,11-,12?/m00/s1.
What are the key properties of (3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol?
(3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol has a molecular weight of 659.03 g/mol, XLogP of 8.39, 17 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol;(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradec-1-enyl-1,3-dioxolan-4-yl]propan-1-ol is sourced from PubChem (CID 160617513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).