methyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate

C30H35NO8 — CID 132559185

IUPACmethyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate
SMILESCOC(=O)CC[C@H]([C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C30H35NO8/c1-36-28(33)18-17-26(31(34)35)29(38-20-24-13-7-3-8-14-24)30(39-21-25-15-9-4-10-16-25)27(32)22-37-19-23-11-5-2-6-12-23/h2-16,26-27,29-30,32H,17-22H2,1H3/t26-,27-,29-,30+/m1/s1
InChIKeySJSKKSGHRXCGGR-OQGMSKNBSA-N
MW537.61 g/mol
LogP4.33
Rot. Bonds17

About methyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate

methyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate (PubChem CID 132559185) has the molecular formula C30H35NO8 and a molecular weight of 537.61 g/mol. Its IUPAC name is methyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate.

Molecular Properties

Compound Namemethyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate
PubChem CID132559185
Molecular FormulaC30H35NO8
Molecular Weight537.61 g/mol
Exact Mass537.24
IUPAC Namemethyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate
SMILESCOC(=O)CC[C@H]([C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C30H35NO8/c1-36-28(33)18-17-26(31(34)35)29(38-20-24-13-7-3-8-14-24)30(39-21-25-15-9-4-10-16-25)27(32)22-37-19-23-11-5-2-6-12-23/h2-16,26-27,29-30,32H,17-22H2,1H3/t26-,27-,29-,30+/m1/s1
InChIKeySJSKKSGHRXCGGR-OQGMSKNBSA-N
XLogP4.33
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2R,3S,4S,5R)-5-hydroxy-N-(2-hydroxyethyl)-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135652
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2R,3S,4R,5R)-5-hydroxy-N-[(2R)-2-hydroxypropyl]-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135653
(2R,3S,4R,5R)-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,3,4,6-tetrakis(phenylmethoxy)hexanamide
CID 25135765
methyl (E,4S,5R,6R)-4,6-dihydroxy-5,7-bis(phenylmethoxy)hept-2-enoate
CID 11417789
(2R,3R,4R,5R)-2,5-dihydroxy-3,4,6-tris(phenylmethoxy)hexanal
CID 87261996
N-[(3R,4S,5R)-5-hydroxy-3,4,6-tris(phenylmethoxy)hexyl]-4-nitrobenzenesulfonamide
CID 25207924
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
(2R,3R,4R)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-ol
CID 131734110
(2R,3S,4R,5S)-1,3,4,5-tetrakis(phenylmethoxy)hept-6-en-2-ol
CID 11827633
(2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 10580114

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate?
The IUPAC name of methyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate (CID 132559185) is methyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate.
What is the SMILES notation for methyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate?
The canonical SMILES for methyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate is COC(=O)CC[C@H]([C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1)[N+](=O)[O-].
What is the InChIKey of methyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate?
The InChIKey is SJSKKSGHRXCGGR-OQGMSKNBSA-N. The full InChI is InChI=1S/C30H35NO8/c1-36-28(33)18-17-26(31(34)35)29(38-20-24-13-7-3-8-14-24)30(39-21-25-15-9-4-10-16-25)27(32)22-37-19-23-11-5-2-6-12-23/h2-16,26-27,29-30,32H,17-22H2,1H3/t26-,27-,29-,30+/m1/s1.
What are the key properties of methyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate?
methyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate has a molecular weight of 537.61 g/mol, XLogP of 4.33, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5R,6S,7R)-7-hydroxy-4-nitro-5,6,8-tris(phenylmethoxy)octanoate is sourced from PubChem (CID 132559185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).