(2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine

C68H69NO10 — CID 10677610

IUPAC(2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine
SMILESc1ccc(COC[C@H]2O[C@]3(OC[C@H]4O[C@@H](OCc5ccccc5)[C@H](N(Cc5ccccc5)Cc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4O3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C68H69NO10/c1-9-25-51(26-10-1)41-69(42-52-27-11-2-12-28-52)61-64(72-45-55-33-17-5-18-34-55)63-59(77-67(61)75-48-58-39-23-8-24-40-58)50-76-68(79-63)66(74-47-57-37-21-7-22-38-57)65(73-46-56-35-19-6-20-36-56)62(71-44-54-31-15-4-16-32-54)60(78-68)49-70-43-53-29-13-3-14-30-53/h1-40,59-67H,41-50H2/t59-,60-,61-,62-,63-,64-,65+,66-,67-,68-/m1/s1
InChIKeySLZPUKVNLWUGIP-DBZAWQNRSA-N
MW1060.30 g/mol
LogP12.03
Rot. Bonds24

About (2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine

(2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine (PubChem CID 10677610) has the molecular formula C68H69NO10 and a molecular weight of 1060.30 g/mol. Its IUPAC name is (2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine.

Molecular Properties

Compound Name(2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine
PubChem CID10677610
Molecular FormulaC68H69NO10
Molecular Weight1060.30 g/mol
Exact Mass1059.49
IUPAC Name(2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine
SMILESc1ccc(COC[C@H]2O[C@]3(OC[C@H]4O[C@@H](OCc5ccccc5)[C@H](N(Cc5ccccc5)Cc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4O3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1
InChIInChI=1S/C68H69NO10/c1-9-25-51(26-10-1)41-69(42-52-27-11-2-12-28-52)61-64(72-45-55-33-17-5-18-34-55)63-59(77-67(61)75-48-58-39-23-8-24-40-58)50-76-68(79-63)66(74-47-57-37-21-7-22-38-57)65(73-46-56-35-19-6-20-36-56)62(71-44-54-31-15-4-16-32-54)60(78-68)49-70-43-53-29-13-3-14-30-53/h1-40,59-67H,41-50H2/t59-,60-,61-,62-,63-,64-,65+,66-,67-,68-/m1/s1
InChIKeySLZPUKVNLWUGIP-DBZAWQNRSA-N
XLogP12.03
TPSA95.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001060.30
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze (2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine with MolForge

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Launch Full Analysis

Related Compounds

(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
CID 364050
methyl 2-N,N-dibenzylamino-4,6-O-benzylidene-2-deoxy-alpha-D-glucopyranoside
CID 11202043
(6S,7R,8S)-5-benzyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.2]octane
CID 391868
[(4aR,6S,7R,8R,8aS)-7-[acetyl(benzoyl)amino]-2-phenyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] benzoate
CID 44663262
(2R,3R,4R)-4-Benzyloxy-N-benzyloxycarbonyl-2-(benzyloxymethyl)pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-(2,3,4-tri-O-benzyl-6-fluoro-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602923
(2R,3R,4R)-4-Benzyloxy-N-benzyloxycarbonyl-2-(benzyloxymethyl)pyrrolidin-3-yl 2,3-di-O-benzyl-6-fluoro-6-deoxy-4-O-(2,3,4-tri-O-benzyl-6-fluoro-6-deoxy-beta-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602925
(2R,3R,4R)-N-Benzyloxycarbonyl-2-benzyloxymethyl-4-fluoro-pyrrolidin-3-yl 2,3,6-tri-O-benzyl-4-O-(2,3,4-tri-O-benzyl-6-deoxy-alpha-D-glucopyranosyl)-alpha-D-glucopyranoside
CID 86602935
benzyl (2S,3R,4S)-3-[(2S,3R,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 87290356
benzyl (2S,3R,4S)-4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 87290357
benzyl (2S,3R,4S)-3-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 87290371
benzyl (2R,3R,4R)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5S,6S)-6-(fluoromethyl)-5-[(2R,3R,4S,5S,6S)-6-(fluoromethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 140048981
benzyl 4-fluoro-3-[(2R,3R,4S,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 140526811

Frequently Asked Questions

What is the IUPAC name of (2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine?
The IUPAC name of (2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine (CID 10677610) is (2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine.
What is the SMILES notation for (2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine?
The canonical SMILES for (2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine is c1ccc(COC[C@H]2O[C@]3(OC[C@H]4O[C@@H](OCc5ccccc5)[C@H](N(Cc5ccccc5)Cc5ccccc5)[C@@H](OCc5ccccc5)[C@@H]4O3)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc1.
What is the InChIKey of (2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine?
The InChIKey is SLZPUKVNLWUGIP-DBZAWQNRSA-N. The full InChI is InChI=1S/C68H69NO10/c1-9-25-51(26-10-1)41-69(42-52-27-11-2-12-28-52)61-64(72-45-55-33-17-5-18-34-55)63-59(77-67(61)75-48-58-39-23-8-24-40-58)50-76-68(79-63)66(74-47-57-37-21-7-22-38-57)65(73-46-56-35-19-6-20-36-56)62(71-44-54-31-15-4-16-32-54)60(78-68)49-70-43-53-29-13-3-14-30-53/h1-40,59-67H,41-50H2/t59-,60-,61-,62-,63-,64-,65+,66-,67-,68-/m1/s1.
What are the key properties of (2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine?
(2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine has a molecular weight of 1060.30 g/mol, XLogP of 12.03, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3'R,4'S,4aR,5'R,6R,6'R,7R,8R,8aS)-N,N-dibenzyl-3',4',5',6,8-pentakis(phenylmethoxy)-6'-(phenylmethoxymethyl)spiro[4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2,2'-oxane]-7-amine is sourced from PubChem (CID 10677610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).