methyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate

C32H43NO9 — CID 11706955

IUPACmethyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate
SMILESCOC(=O)CCCCCO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H]2CCO[C@@H](c3ccccc3)O2)[C@H](OCc2ccccc2)[C@@H]1OC
InChIInChI=1S/C32H43NO9/c1-22-27(33-30(35)25-18-20-39-31(42-25)24-15-9-5-10-16-24)28(40-21-23-13-7-4-8-14-23)29(37-3)32(41-22)38-19-12-6-11-17-26(34)36-2/h4-5,7-10,13-16,22,25,27-29,31-32H,6,11-12,17-21H2,1-3H3,(H,33,35)/t22-,25-,27-,28+,29+,31-,32+/m1/s1
InChIKeyDZFHGKUPTLWUQU-JZCRBRQYSA-N
MW585.69 g/mol
LogP4.07
Rot. Bonds14

About methyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate

methyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate (PubChem CID 11706955) has the molecular formula C32H43NO9 and a molecular weight of 585.69 g/mol. Its IUPAC name is methyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate
PubChem CID11706955
Molecular FormulaC32H43NO9
Molecular Weight585.69 g/mol
Exact Mass585.29
IUPAC Namemethyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate
SMILESCOC(=O)CCCCCO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H]2CCO[C@@H](c3ccccc3)O2)[C@H](OCc2ccccc2)[C@@H]1OC
InChIInChI=1S/C32H43NO9/c1-22-27(33-30(35)25-18-20-39-31(42-25)24-15-9-5-10-16-24)28(40-21-23-13-7-4-8-14-23)29(37-3)32(41-22)38-19-12-6-11-17-26(34)36-2/h4-5,7-10,13-16,22,25,27-29,31-32H,6,11-12,17-21H2,1-3H3,(H,33,35)/t22-,25-,27-,28+,29+,31-,32+/m1/s1
InChIKeyDZFHGKUPTLWUQU-JZCRBRQYSA-N
XLogP4.07
TPSA110.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.69
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate with MolForge

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Launch Full Analysis

Related Compounds

[(3S,4S,5R,6R)-2-ethylsulfanyl-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-3-yl] acetate
CID 44631636
methyl 9-[(2R,3R,4S,5S,6S)-3-hydroxy-4-methoxy-6-methyl-5-phenylmethoxyoxan-2-yl]oxynonanoate
CID 177495514
methyl 9-[(2S,3S,4R,5R)-5-(hydroxymethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]oxynonanoate
CID 101024553
methyl 9-[[(4aR,6S,7R,8S,8aR)-8-methoxy-7-[(2R,3R,4S,5R,6R)-6-(methoxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
CID 54180360
methyl 6-[(2S,3S,4S,5S,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-3-[(2R,3S,4S,5R,6R)-5-[[(2R)-2,4-diacetyloxybutanoyl]amino]-6-methyl-3-(4-oxopentanoyloxy)-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-6-methyl-4-phenylmethoxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxyhexanoate
CID 102469503
methyl 6-[(2S,3R,4S,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-phenylmethoxyoxan-2-yl]oxyhexanoate
CID 10744620
methyl 9-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxynonanoate
CID 87909107
methyl 6-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3S,4S,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyhexanoate
CID 25132893
methyl 8-phenylmethoxyoctanoate
CID 562206
methyl 9-[[(4aR,6R,7R,8R,8aS)-8-[[(4aR,6R,7R,8R,8aR)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-7-acetamido-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]nonanoate
CID 67705151
methyl 9-[(2S,3S,4S,5R,6R)-4-[(2R,3S,4S,5R,6R)-3-[(2R,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]oxynonanoate
CID 101027340
methyl (5R,6S)-8-[[(6S,8aS)-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-5-hydroxy-6-phenylmethoxyoctanoate
CID 129142278

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate?
The IUPAC name of methyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate (CID 11706955) is methyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate is COC(=O)CCCCCO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H]2CCO[C@@H](c3ccccc3)O2)[C@H](OCc2ccccc2)[C@@H]1OC.
What is the InChIKey of methyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate?
The InChIKey is DZFHGKUPTLWUQU-JZCRBRQYSA-N. The full InChI is InChI=1S/C32H43NO9/c1-22-27(33-30(35)25-18-20-39-31(42-25)24-15-9-5-10-16-24)28(40-21-23-13-7-4-8-14-23)29(37-3)32(41-22)38-19-12-6-11-17-26(34)36-2/h4-5,7-10,13-16,22,25,27-29,31-32H,6,11-12,17-21H2,1-3H3,(H,33,35)/t22-,25-,27-,28+,29+,31-,32+/m1/s1.
What are the key properties of methyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate?
methyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate has a molecular weight of 585.69 g/mol, XLogP of 4.07, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S,3S,4S,5R,6R)-3-methoxy-6-methyl-5-[[(2R,4R)-2-phenyl-1,3-dioxane-4-carbonyl]amino]-4-phenylmethoxyoxan-2-yl]oxyhexanoate is sourced from PubChem (CID 11706955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).