[(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-[1-(2-isocyanoethoxy)ethoxy]pyrrolidin-1-yl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

C27H46N2O7 — CID 159056499

IUPAC[(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-[1-(2-isocyanoethoxy)ethoxy]pyrrolidin-1-yl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILES[2H]C[C@@H]1C[C@@H](OC(C)OCC[N+]#[C-])CN1C(=O)CCCCCO[C@@H]1OC(COC(C)=O)[C@H](C)[C@H](C)C1C
InChIInChI=1S/C27H46N2O7/c1-18-15-24(35-23(6)32-14-12-28-7)16-29(18)26(31)11-9-8-10-13-33-27-21(4)19(2)20(3)25(36-27)17-34-22(5)30/h18-21,23-25,27H,8-17H2,1-6H3/t18-,19+,20-,21?,23?,24-,25?,27-/m1/s1/i1D
InChIKeyOHJIVEBEQDFFAN-PKLBAYMLSA-N
MW511.68 g/mol
LogP4.05
Rot. Bonds15

About [(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-[1-(2-isocyanoethoxy)ethoxy]pyrrolidin-1-yl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate

[(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-[1-(2-isocyanoethoxy)ethoxy]pyrrolidin-1-yl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (PubChem CID 159056499) has the molecular formula C27H46N2O7 and a molecular weight of 511.68 g/mol. Its IUPAC name is [(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-[1-(2-isocyanoethoxy)ethoxy]pyrrolidin-1-yl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-[1-(2-isocyanoethoxy)ethoxy]pyrrolidin-1-yl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
PubChem CID159056499
Molecular FormulaC27H46N2O7
Molecular Weight511.68 g/mol
Exact Mass511.34
IUPAC Name[(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-[1-(2-isocyanoethoxy)ethoxy]pyrrolidin-1-yl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
SMILES[2H]C[C@@H]1C[C@@H](OC(C)OCC[N+]#[C-])CN1C(=O)CCCCCO[C@@H]1OC(COC(C)=O)[C@H](C)[C@H](C)C1C
InChIInChI=1S/C27H46N2O7/c1-18-15-24(35-23(6)32-14-12-28-7)16-29(18)26(31)11-9-8-10-13-33-27-21(4)19(2)20(3)25(36-27)17-34-22(5)30/h18-21,23-25,27H,8-17H2,1-6H3/t18-,19+,20-,21?,23?,24-,25?,27-/m1/s1/i1D
InChIKeyOHJIVEBEQDFFAN-PKLBAYMLSA-N
XLogP4.05
TPSA87.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.68
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 6-[(2R,4S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyhexanoate
CID 174061685
[6-[2-(benzoyloxymethyl)-6-[16-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2,4-dimethylpentan-3-yl(2-isocyanoethoxy)phosphanyl]oxypyrrolidin-1-yl]-9,16-dioxohexadecoxy]-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 160740828
10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid
CID 158748790
[(3R,5R)-1-[6-[2,6-bis[2,6-bis[5-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoylamino]hexanoyl]-5-(deuteriomethyl)pyrrolidin-3-yl] 4-oxopentanoate
CID 162499171
[(3R,5S)-1-[6-[[2-[4-[[2-[4-[6-[(2S,4R,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]hexanoylamino]butyl]-8-[(2S,4R,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxy-4-oxooctanoyl]amino]butyl]-5,9-bis[5-[(2S,4R,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-4-oxononanoyl]amino]hexanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate
CID 158624990
[6-[2-[2-[3-[2-[2-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]-2-methylpropoxy]ethoxy]ethoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 159104296
6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-1-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]hexan-1-one;ethane;2-methylpropane
CID 159971092
[(3R,4S,6S)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-6-[(3R,4R,6R)-2-(acetyloxymethyl)-4,5-dimethyl-6-pent-4-enoxyoxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 58435516
methyl 5-[6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoate;methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoate
CID 162021489
4-[4-acetyloxy-6-(acetyloxymethyl)-3,5-dimethyloxan-2-yl]oxybutanoic acid
CID 134167078
6-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxyhexan-2-one
CID 155642872
4-[[6-[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]-2-[2,6-bis[5-[(2R,3S,5R)-6-(acetyloxymethyl)-3,4,5-trimethyloxan-2-yl]oxypentanoylamino]hexanoylamino]hexanoyl]amino]butanoic acid
CID 158000714

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-[1-(2-isocyanoethoxy)ethoxy]pyrrolidin-1-yl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-[1-(2-isocyanoethoxy)ethoxy]pyrrolidin-1-yl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate (CID 159056499) is [(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-[1-(2-isocyanoethoxy)ethoxy]pyrrolidin-1-yl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-[1-(2-isocyanoethoxy)ethoxy]pyrrolidin-1-yl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-[1-(2-isocyanoethoxy)ethoxy]pyrrolidin-1-yl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is [2H]C[C@@H]1C[C@@H](OC(C)OCC[N+]#[C-])CN1C(=O)CCCCCO[C@@H]1OC(COC(C)=O)[C@H](C)[C@H](C)C1C.
What is the InChIKey of [(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-[1-(2-isocyanoethoxy)ethoxy]pyrrolidin-1-yl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?
The InChIKey is OHJIVEBEQDFFAN-PKLBAYMLSA-N. The full InChI is InChI=1S/C27H46N2O7/c1-18-15-24(35-23(6)32-14-12-28-7)16-29(18)26(31)11-9-8-10-13-33-27-21(4)19(2)20(3)25(36-27)17-34-22(5)30/h18-21,23-25,27H,8-17H2,1-6H3/t18-,19+,20-,21?,23?,24-,25?,27-/m1/s1/i1D.
What are the key properties of [(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-[1-(2-isocyanoethoxy)ethoxy]pyrrolidin-1-yl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate?
[(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-[1-(2-isocyanoethoxy)ethoxy]pyrrolidin-1-yl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate has a molecular weight of 511.68 g/mol, XLogP of 4.05, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-6-[6-[(2R,4R)-2-(deuteriomethyl)-4-[1-(2-isocyanoethoxy)ethoxy]pyrrolidin-1-yl]-6-oxohexoxy]-3,4,5-trimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 159056499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).