(2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol

C30H47NO9 — CID 44632379

IUPAC(2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol
SMILESCOCO[C@@H]([C@@H](C)OCOC)[C@@H](C[C@H](OCOC)[C@@H](CO)N(Cc1ccccc1)Cc1ccccc1)OCOC
InChIInChI=1S/C30H47NO9/c1-24(37-20-33-2)30(40-23-36-5)29(39-22-35-4)16-28(38-21-34-3)27(19-32)31(17-25-12-8-6-9-13-25)18-26-14-10-7-11-15-26/h6-15,24,27-30,32H,16-23H2,1-5H3/t24-,27-,28+,29-,30+/m1/s1
InChIKeyVKCKUJNCEHZZFE-RVARMHLQSA-N
MW565.70 g/mol
LogP3.42
Rot. Bonds23

About (2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol

(2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol (PubChem CID 44632379) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is (2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol.

Molecular Properties

Compound Name(2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol
PubChem CID44632379
Molecular FormulaC30H47NO9
Molecular Weight565.70 g/mol
Exact Mass565.33
IUPAC Name(2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol
SMILESCOCO[C@@H]([C@@H](C)OCOC)[C@@H](C[C@H](OCOC)[C@@H](CO)N(Cc1ccccc1)Cc1ccccc1)OCOC
InChIInChI=1S/C30H47NO9/c1-24(37-20-33-2)30(40-23-36-5)29(39-22-35-4)16-28(38-21-34-3)27(19-32)31(17-25-12-8-6-9-13-25)18-26-14-10-7-11-15-26/h6-15,24,27-30,32H,16-23H2,1-5H3/t24-,27-,28+,29-,30+/m1/s1
InChIKeyVKCKUJNCEHZZFE-RVARMHLQSA-N
XLogP3.42
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.70
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-(dibenzylamino)-3-(methoxymethoxy)pentanoic acid
CID 101020538
(2S)-2-[benzyl(ethyl)amino]propan-1-ol
CID 14327251
(2S)-2-(dibenzylamino)-4-methylpentan-1-ol;hydrobromide
CID 70098322
2-(methoxymethoxy)propylbenzene
CID 11367357
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
3-[benzyl(ethyl)amino]butan-1-ol
CID 134382987
3-[benzyl(propan-2-yl)amino]-2-methylpropan-1-ol
CID 58405259
2-[benzyl(ethyl)amino]butan-1-ol
CID 131985629
3-[benzyl-(1-hydroxy-3-methylbutan-2-yl)amino]propanoic acid
CID 119146511
N-benzyl-N-(1-hydroxy-3-methylpentan-2-yl)carbamate
CID 57368596
(2S,3R,5S)-N-methoxy-3-(methoxymethoxy)-N,2,6-trimethyl-5-phenylmethoxyheptanamide
CID 10248402
(3R,4R)-4-(methoxymethoxy)-3-phenylmethoxyhept-6-yn-2-ol
CID 102482255

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol?
The IUPAC name of (2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol (CID 44632379) is (2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol.
What is the SMILES notation for (2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol?
The canonical SMILES for (2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol is COCO[C@@H]([C@@H](C)OCOC)[C@@H](C[C@H](OCOC)[C@@H](CO)N(Cc1ccccc1)Cc1ccccc1)OCOC.
What is the InChIKey of (2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol?
The InChIKey is VKCKUJNCEHZZFE-RVARMHLQSA-N. The full InChI is InChI=1S/C30H47NO9/c1-24(37-20-33-2)30(40-23-36-5)29(39-22-35-4)16-28(38-21-34-3)27(19-32)31(17-25-12-8-6-9-13-25)18-26-14-10-7-11-15-26/h6-15,24,27-30,32H,16-23H2,1-5H3/t24-,27-,28+,29-,30+/m1/s1.
What are the key properties of (2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol?
(2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol has a molecular weight of 565.70 g/mol, XLogP of 3.42, 23 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R,6S,7R)-2-(dibenzylamino)-3,5,6,7-tetrakis(methoxymethoxy)octan-1-ol is sourced from PubChem (CID 44632379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).