5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine

C29H55NO6 — CID 90352369

IUPAC5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine
SMILESCC[C@H](C)C1O[C@H](O[C@H]2C([C@H]3COCO3)O[C@](C)(OCCCCCN(C)C)C[C@H]2C)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C29H55NO6/c1-10-19(2)25-22(5)21(4)23(6)28(34-25)35-26-20(3)16-29(7,33-15-13-11-12-14-30(8)9)36-27(26)24-17-31-18-32-24/h19-28H,10-18H2,1-9H3/t19-,20+,21-,22-,23?,24+,25?,26+,27?,28+,29-/m0/s1
InChIKeyZWEBAIHGPISGFX-ZZNAAMHFSA-N
MW513.76 g/mol
LogP5.31
Rot. Bonds12

About 5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine

5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine (PubChem CID 90352369) has the molecular formula C29H55NO6 and a molecular weight of 513.76 g/mol. Its IUPAC name is 5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine.

Molecular Properties

Compound Name5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine
PubChem CID90352369
Molecular FormulaC29H55NO6
Molecular Weight513.76 g/mol
Exact Mass513.40
IUPAC Name5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine
SMILESCC[C@H](C)C1O[C@H](O[C@H]2C([C@H]3COCO3)O[C@](C)(OCCCCCN(C)C)C[C@H]2C)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C29H55NO6/c1-10-19(2)25-22(5)21(4)23(6)28(34-25)35-26-20(3)16-29(7,33-15-13-11-12-14-30(8)9)36-27(26)24-17-31-18-32-24/h19-28H,10-18H2,1-9H3/t19-,20+,21-,22-,23?,24+,25?,26+,27?,28+,29-/m0/s1
InChIKeyZWEBAIHGPISGFX-ZZNAAMHFSA-N
XLogP5.31
TPSA58.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.76
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine with MolForge

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Related Compounds

(2S,4R,5R)-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxane-2,5-diol
CID 153198364
(2R,3R,4S)-2-[(2S)-butan-2-yl]-3,4-dimethyloxolane
CID 130283506
CID 90352482
CID 90352482
CID 90352433
CID 90352433
6-butan-2-yl-3,4,5-trimethyloxan-2-ol
CID 159707084
(3R,4S,6S)-5-(aminophosphanylideneamino)-4-[(2S,4S,5S)-5-[(2R)-butan-2-yl]-3,4-dimethyloxolan-2-yl]oxy-2-ethyl-3,6-dimethyloxane
CID 158007411
(1R,2R,5S)-2-butan-2-yl-3,6-dioxabicyclo[3.1.0]hexane
CID 88956071
[(3R,4S,6R)-6-[(2S,4S,5S)-2-(5-azidopentoxy)-4-[(2S,3S,5S)-3,4-dibenzoyloxy-5-[(2R)-butan-2-yl]oxolan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trimethyloxan-2-yl]methyl benzoate
CID 159639204
[(2S,4R,5S)-2-[[6-[5-[[6-(5-azidopentoxy)-7-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-4-benzoyloxy-2-[(2R)-butan-2-yl]oxolan-3-yl]oxy-2-phenyl-7-(2,2,2-trichloroethoxycarbonylamino)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]oxy]-5-[(2R)-butan-2-yl]-4-methyloxolan-3-yl] benzoate
CID 159949678
(4aR,8aR)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxine
CID 13133853
CID 90352480
CID 90352480
N,N-dimethyl-7-(oxiran-2-yl)heptan-1-amine
CID 160855630

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine?
The IUPAC name of 5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine (CID 90352369) is 5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine.
What is the SMILES notation for 5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine?
The canonical SMILES for 5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine is CC[C@H](C)C1O[C@H](O[C@H]2C([C@H]3COCO3)O[C@](C)(OCCCCCN(C)C)C[C@H]2C)C(C)[C@@H](C)[C@@H]1C.
What is the InChIKey of 5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine?
The InChIKey is ZWEBAIHGPISGFX-ZZNAAMHFSA-N. The full InChI is InChI=1S/C29H55NO6/c1-10-19(2)25-22(5)21(4)23(6)28(34-25)35-26-20(3)16-29(7,33-15-13-11-12-14-30(8)9)36-27(26)24-17-31-18-32-24/h19-28H,10-18H2,1-9H3/t19-,20+,21-,22-,23?,24+,25?,26+,27?,28+,29-/m0/s1.
What are the key properties of 5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine?
5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine has a molecular weight of 513.76 g/mol, XLogP of 5.31, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,4R,5R)-5-[(2R,4S,5S)-6-[(2S)-butan-2-yl]-3,4,5-trimethyloxan-2-yl]oxy-6-[(4R)-1,3-dioxolan-4-yl]-2,4-dimethyloxan-2-yl]oxy-N,N-dimethylpentan-1-amine is sourced from PubChem (CID 90352369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).