[(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate

C26H40N2O8 — CID 102180517

IUPAC[(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate
SMILESCCCCCNC(=O)O[C@@H]1[C@@H](OC(=O)NCCCCC)[C@@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C26H40N2O8/c1-4-6-11-15-27-25(29)35-21-20-19(17-32-23(34-20)18-13-9-8-10-14-18)33-24(31-3)22(21)36-26(30)28-16-12-7-5-2/h8-10,13-14,19-24H,4-7,11-12,15-17H2,1-3H3,(H,27,29)(H,28,30)/t19-,20-,21+,22-,23?,24+/m1/s1
InChIKeyHJFGZJHKGQOALU-IHRCBTOASA-N
MW508.61 g/mol
LogP4.04
Rot. Bonds12

About [(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate

[(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate (PubChem CID 102180517) has the molecular formula C26H40N2O8 and a molecular weight of 508.61 g/mol. Its IUPAC name is [(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate.

Molecular Properties

Compound Name[(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate
PubChem CID102180517
Molecular FormulaC26H40N2O8
Molecular Weight508.61 g/mol
Exact Mass508.28
IUPAC Name[(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate
SMILESCCCCCNC(=O)O[C@@H]1[C@@H](OC(=O)NCCCCC)[C@@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12
InChIInChI=1S/C26H40N2O8/c1-4-6-11-15-27-25(29)35-21-20-19(17-32-23(34-20)18-13-9-8-10-14-18)33-24(31-3)22(21)36-26(30)28-16-12-7-5-2/h8-10,13-14,19-24H,4-7,11-12,15-17H2,1-3H3,(H,27,29)(H,28,30)/t19-,20-,21+,22-,23?,24+/m1/s1
InChIKeyHJFGZJHKGQOALU-IHRCBTOASA-N
XLogP4.04
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.61
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate?
The IUPAC name of [(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate (CID 102180517) is [(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate.
What is the SMILES notation for [(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate?
The canonical SMILES for [(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate is CCCCCNC(=O)O[C@@H]1[C@@H](OC(=O)NCCCCC)[C@@H](OC)O[C@@H]2COC(c3ccccc3)O[C@@H]12.
What is the InChIKey of [(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate?
The InChIKey is HJFGZJHKGQOALU-IHRCBTOASA-N. The full InChI is InChI=1S/C26H40N2O8/c1-4-6-11-15-27-25(29)35-21-20-19(17-32-23(34-20)18-13-9-8-10-14-18)33-24(31-3)22(21)36-26(30)28-16-12-7-5-2/h8-10,13-14,19-24H,4-7,11-12,15-17H2,1-3H3,(H,27,29)(H,28,30)/t19-,20-,21+,22-,23?,24+/m1/s1.
What are the key properties of [(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate?
[(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate has a molecular weight of 508.61 g/mol, XLogP of 4.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6S,7R,8S,8aR)-6-methoxy-7-(pentylcarbamoyloxy)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl] N-pentylcarbamate is sourced from PubChem (CID 102180517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).