[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate

C28H44N2O8 — CID 10324905

IUPAC[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate
SMILESCCCCCCCOC[C@@]12O[C@@H](CN3CCOCC3)[C@@H](OC(=O)Nc3ccc(OC)cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C28H44N2O8/c1-5-6-7-8-9-16-34-20-28-25(37-27(2,3)38-28)24(23(36-28)19-30-14-17-33-18-15-30)35-26(31)29-21-10-12-22(32-4)13-11-21/h10-13,23-25H,5-9,14-20H2,1-4H3,(H,29,31)/t23-,24+,25-,28-/m0/s1
InChIKeyVIMXIUSSSBFGTP-GIBNYFNHSA-N
MW536.67 g/mol
LogP4.18
Rot. Bonds13

About [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate

[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate (PubChem CID 10324905) has the molecular formula C28H44N2O8 and a molecular weight of 536.67 g/mol. Its IUPAC name is [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate.

Molecular Properties

Compound Name[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate
PubChem CID10324905
Molecular FormulaC28H44N2O8
Molecular Weight536.67 g/mol
Exact Mass536.31
IUPAC Name[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate
SMILESCCCCCCCOC[C@@]12O[C@@H](CN3CCOCC3)[C@@H](OC(=O)Nc3ccc(OC)cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C28H44N2O8/c1-5-6-7-8-9-16-34-20-28-25(37-27(2,3)38-28)24(23(36-28)19-30-14-17-33-18-15-30)35-26(31)29-21-10-12-22(32-4)13-11-21/h10-13,23-25H,5-9,14-20H2,1-4H3,(H,29,31)/t23-,24+,25-,28-/m0/s1
InChIKeyVIMXIUSSSBFGTP-GIBNYFNHSA-N
XLogP4.18
TPSA96.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate?
The IUPAC name of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate (CID 10324905) is [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate.
What is the SMILES notation for [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate?
The canonical SMILES for [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate is CCCCCCCOC[C@@]12O[C@@H](CN3CCOCC3)[C@@H](OC(=O)Nc3ccc(OC)cc3)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate?
The InChIKey is VIMXIUSSSBFGTP-GIBNYFNHSA-N. The full InChI is InChI=1S/C28H44N2O8/c1-5-6-7-8-9-16-34-20-28-25(37-27(2,3)38-28)24(23(36-28)19-30-14-17-33-18-15-30)35-26(31)29-21-10-12-22(32-4)13-11-21/h10-13,23-25H,5-9,14-20H2,1-4H3,(H,29,31)/t23-,24+,25-,28-/m0/s1.
What are the key properties of [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate?
[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate has a molecular weight of 536.67 g/mol, XLogP of 4.18, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methoxyphenyl)carbamate is sourced from PubChem (CID 10324905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).