[(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate

C37H69NO8 — CID 56613627

IUPAC[(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](O)[C@@H]2OC(C)(C)OC[C@H]2O[C@H]1O
InChIInChI=1S/C37H69NO8/c1-5-7-9-11-13-15-16-18-20-22-24-26-32(40)44-29(25-23-21-19-17-14-12-10-8-6-2)27-31(39)38-33-34(41)35-30(45-36(33)42)28-43-37(3,4)46-35/h29-30,33-36,41-42H,5-28H2,1-4H3,(H,38,39)/t29-,30-,33-,34-,35-,36-/m1/s1
InChIKeyGRZFOSJTMYYBKG-XBDYLYHZSA-N
MW655.96 g/mol
LogP7.62
Rot. Bonds26

About [(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate

[(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate (PubChem CID 56613627) has the molecular formula C37H69NO8 and a molecular weight of 655.96 g/mol. Its IUPAC name is [(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate.

Molecular Properties

Compound Name[(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
PubChem CID56613627
Molecular FormulaC37H69NO8
Molecular Weight655.96 g/mol
Exact Mass655.50
IUPAC Name[(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](O)[C@@H]2OC(C)(C)OC[C@H]2O[C@H]1O
InChIInChI=1S/C37H69NO8/c1-5-7-9-11-13-15-16-18-20-22-24-26-32(40)44-29(25-23-21-19-17-14-12-10-8-6-2)27-31(39)38-33-34(41)35-30(45-36(33)42)28-43-37(3,4)46-35/h29-30,33-36,41-42H,5-28H2,1-4H3,(H,38,39)/t29-,30-,33-,34-,35-,36-/m1/s1
InChIKeyGRZFOSJTMYYBKG-XBDYLYHZSA-N
XLogP7.62
TPSA123.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.96
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate?
The IUPAC name of [(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate (CID 56613627) is [(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate.
What is the SMILES notation for [(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate?
The canonical SMILES for [(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@@H](O)[C@@H]2OC(C)(C)OC[C@H]2O[C@H]1O.
What is the InChIKey of [(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate?
The InChIKey is GRZFOSJTMYYBKG-XBDYLYHZSA-N. The full InChI is InChI=1S/C37H69NO8/c1-5-7-9-11-13-15-16-18-20-22-24-26-32(40)44-29(25-23-21-19-17-14-12-10-8-6-2)27-31(39)38-33-34(41)35-30(45-36(33)42)28-43-37(3,4)46-35/h29-30,33-36,41-42H,5-28H2,1-4H3,(H,38,39)/t29-,30-,33-,34-,35-,36-/m1/s1.
What are the key properties of [(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate?
[(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate has a molecular weight of 655.96 g/mol, XLogP of 7.62, 26 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[[(4aR,6R,7R,8R,8aS)-6,8-dihydroxy-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]amino]-1-oxotetradecan-3-yl] tetradecanoate is sourced from PubChem (CID 56613627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).