N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide

C39H63NO7Si — CID 71130913

IUPACN-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide
SMILESCCCCOCC1O[C@@H](OCCCCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)C(NC(C)=O)C(OCCCC)[C@H]1OCCCC
InChIInChI=1S/C39H63NO7Si/c1-7-10-26-43-30-34-36(44-27-11-8-2)37(45-28-12-9-3)35(40-31(4)41)38(47-34)46-29-20-19-25-39(5,6)48(42,32-21-15-13-16-22-32)33-23-17-14-18-24-33/h13-18,21-24,34-38,42H,7-12,19-20,25-30H2,1-6H3,(H,40,41)/t34?,35?,36-,37?,38+/m0/s1
InChIKeyFLRXWEKQVUDZAX-KVJKUXNJSA-N
MW686.02 g/mol
LogP6.12
Rot. Bonds23

About N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide

N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide (PubChem CID 71130913) has the molecular formula C39H63NO7Si and a molecular weight of 686.02 g/mol. Its IUPAC name is N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide
PubChem CID71130913
Molecular FormulaC39H63NO7Si
Molecular Weight686.02 g/mol
Exact Mass685.44
IUPAC NameN-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide
SMILESCCCCOCC1O[C@@H](OCCCCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)C(NC(C)=O)C(OCCCC)[C@H]1OCCCC
InChIInChI=1S/C39H63NO7Si/c1-7-10-26-43-30-34-36(44-27-11-8-2)37(45-28-12-9-3)35(40-31(4)41)38(47-34)46-29-20-19-25-39(5,6)48(42,32-21-15-13-16-22-32)33-23-17-14-18-24-33/h13-18,21-24,34-38,42H,7-12,19-20,25-30H2,1-6H3,(H,40,41)/t34?,35?,36-,37?,38+/m0/s1
InChIKeyFLRXWEKQVUDZAX-KVJKUXNJSA-N
XLogP6.12
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.02
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide (CID 71130913) is N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide is CCCCOCC1O[C@@H](OCCCCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)C(NC(C)=O)C(OCCCC)[C@H]1OCCCC.
What is the InChIKey of N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide?
The InChIKey is FLRXWEKQVUDZAX-KVJKUXNJSA-N. The full InChI is InChI=1S/C39H63NO7Si/c1-7-10-26-43-30-34-36(44-27-11-8-2)37(45-28-12-9-3)35(40-31(4)41)38(47-34)46-29-20-19-25-39(5,6)48(42,32-21-15-13-16-22-32)33-23-17-14-18-24-33/h13-18,21-24,34-38,42H,7-12,19-20,25-30H2,1-6H3,(H,40,41)/t34?,35?,36-,37?,38+/m0/s1.
What are the key properties of N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide?
N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide has a molecular weight of 686.02 g/mol, XLogP of 6.12, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-[5-[hydroxy(diphenyl)silyl]-5-methylhexoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 71130913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).