(4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol

C39H78O7Si — CID 91440909

IUPAC(4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
SMILESCCCCCCCCCCC[C@H](CCO[C@@H]1[C@@H](OCCCCCCCCCC)[C@@H]2OC(C)(C)OC[C@H]2O[C@@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H78O7Si/c1-10-12-14-16-18-20-21-23-25-27-32(46-47(8,9)38(3,4)5)28-30-42-36-35(41-29-26-24-22-19-17-15-13-11-2)34-33(44-37(36)40)31-43-39(6,7)45-34/h32-37,40H,10-31H2,1-9H3/t32-,33-,34-,35+,36-,37+/m1/s1
InChIKeyRBALOFJSTIUDEE-GRIFUJIKSA-N
MW687.13 g/mol
LogP10.47
Rot. Bonds26

About (4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol

(4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol (PubChem CID 91440909) has the molecular formula C39H78O7Si and a molecular weight of 687.13 g/mol. Its IUPAC name is (4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol.

Molecular Properties

Compound Name(4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
PubChem CID91440909
Molecular FormulaC39H78O7Si
Molecular Weight687.13 g/mol
Exact Mass686.55
IUPAC Name(4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
SMILESCCCCCCCCCCC[C@H](CCO[C@@H]1[C@@H](OCCCCCCCCCC)[C@@H]2OC(C)(C)OC[C@H]2O[C@@H]1O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C39H78O7Si/c1-10-12-14-16-18-20-21-23-25-27-32(46-47(8,9)38(3,4)5)28-30-42-36-35(41-29-26-24-22-19-17-15-13-11-2)34-33(44-37(36)40)31-43-39(6,7)45-34/h32-37,40H,10-31H2,1-9H3/t32-,33-,34-,35+,36-,37+/m1/s1
InChIKeyRBALOFJSTIUDEE-GRIFUJIKSA-N
XLogP10.47
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.13
LogP ≤ 510.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol?
The IUPAC name of (4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol (CID 91440909) is (4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol.
What is the SMILES notation for (4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol?
The canonical SMILES for (4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol is CCCCCCCCCCC[C@H](CCO[C@@H]1[C@@H](OCCCCCCCCCC)[C@@H]2OC(C)(C)OC[C@H]2O[C@@H]1O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol?
The InChIKey is RBALOFJSTIUDEE-GRIFUJIKSA-N. The full InChI is InChI=1S/C39H78O7Si/c1-10-12-14-16-18-20-21-23-25-27-32(46-47(8,9)38(3,4)5)28-30-42-36-35(41-29-26-24-22-19-17-15-13-11-2)34-33(44-37(36)40)31-43-39(6,7)45-34/h32-37,40H,10-31H2,1-9H3/t32-,33-,34-,35+,36-,37+/m1/s1.
What are the key properties of (4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol?
(4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol has a molecular weight of 687.13 g/mol, XLogP of 10.47, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7R,8S,8aR)-7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxytetradecoxy]-8-decoxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol is sourced from PubChem (CID 91440909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).