(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol

C42H68O6Si — CID 134996996

IUPAC(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol
SMILESCCCCCCCCCCCCCCCCC[C@]1(O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C42H68O6Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-32-42(44)39(43)38-37(47-41(5,6)48-38)36(46-42)33-45-49(40(2,3)4,34-28-23-21-24-29-34)35-30-25-22-26-31-35/h21-26,28-31,36-39,43-44H,7-20,27,32-33H2,1-6H3/t36-,37+,38+,39-,42+/m1/s1
InChIKeyGLDHCZYOEJMWQH-PSKXBVBHSA-N
MW697.09 g/mol
LogP8.79
Rot. Bonds21

About (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol

(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol (PubChem CID 134996996) has the molecular formula C42H68O6Si and a molecular weight of 697.09 g/mol. Its IUPAC name is (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol.

Molecular Properties

Compound Name(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol
PubChem CID134996996
Molecular FormulaC42H68O6Si
Molecular Weight697.09 g/mol
Exact Mass696.48
IUPAC Name(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol
SMILESCCCCCCCCCCCCCCCCC[C@]1(O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C42H68O6Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-32-42(44)39(43)38-37(47-41(5,6)48-38)36(46-42)33-45-49(40(2,3)4,34-28-23-21-24-29-34)35-30-25-22-26-31-35/h21-26,28-31,36-39,43-44H,7-20,27,32-33H2,1-6H3/t36-,37+,38+,39-,42+/m1/s1
InChIKeyGLDHCZYOEJMWQH-PSKXBVBHSA-N
XLogP8.79
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.09
LogP ≤ 58.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[[(2S,5R,6S)-5-methoxy-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy]-diphenylsilane
CID 11134205
(1S)-1-[(2R,4S,5S)-4-[tert-butyl(diphenyl)silyl]oxy-5-pentyloxolan-2-yl]ethane-1,2-diol
CID 11167004
(1R)-4-[tert-butyl(diphenyl)silyl]oxy-1-[(2R,5S)-5-[(1S)-4-[tert-butyl(diphenyl)silyl]oxy-1-hydroxybutyl]oxolan-2-yl]butan-1-ol
CID 11858511
1-[Tert-butyl(diphenyl)silyl]oxy-5-(1,10-dioxaspiro[4.5]decan-2-yl)pentan-3-ol
CID 21583599
Tert-butyl-diphenyl-[2-(4,6,8-trioxadispiro[4.1.57.25]tetradecan-3-yl)ethoxy]silane
CID 101097657
2-(([Tert-butyl(diphenyl)silyl]oxy)methyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol
CID 3319542
1-O-(tert-Butyldiphenylsilyl)-2,3:5,6-di-O-isoproylidene-myo-inositol
CID 10074644
[(4S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 10408712
methyl 5-O-t-butyldiphenylsilyl-2-deoxy-d-erythro-pentofuranoside
CID 11047329
(2R,3S,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dimethoxyoxan-3-ol
CID 18646869
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-[difluoro(phenyl)methyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 58133473
(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 15907687

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol?
The IUPAC name of (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol (CID 134996996) is (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol.
What is the SMILES notation for (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol?
The canonical SMILES for (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol is CCCCCCCCCCCCCCCCC[C@]1(O)O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol?
The InChIKey is GLDHCZYOEJMWQH-PSKXBVBHSA-N. The full InChI is InChI=1S/C42H68O6Si/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-32-42(44)39(43)38-37(47-41(5,6)48-38)36(46-42)33-45-49(40(2,3)4,34-28-23-21-24-29-34)35-30-25-22-26-31-35/h21-26,28-31,36-39,43-44H,7-20,27,32-33H2,1-6H3/t36-,37+,38+,39-,42+/m1/s1.
What are the key properties of (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol?
(3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol has a molecular weight of 697.09 g/mol, XLogP of 8.79, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,7R,7aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-heptadecyl-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6,7-diol is sourced from PubChem (CID 134996996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).