[1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate

C28H44N2O9S — CID 11599787

IUPAC[1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate
SMILESCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CN1CCOCC1)OC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H44N2O9S/c1-5-6-7-8-9-16-35-24-23(37-26-25(24)38-28(3,4)39-26)22(19-30-14-17-34-18-15-30)36-27(31)29-40(32,33)21-12-10-20(2)11-13-21/h10-13,22-26H,5-9,14-19H2,1-4H3,(H,29,31)/t22?,23-,24+,25-,26-/m1/s1
InChIKeyBKBDJPOJWRHLBC-NZFACQQJSA-N
MW584.73 g/mol
LogP3.34
Rot. Bonds13

About [1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate

[1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 11599787) has the molecular formula C28H44N2O9S and a molecular weight of 584.73 g/mol. Its IUPAC name is [1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name[1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate
PubChem CID11599787
Molecular FormulaC28H44N2O9S
Molecular Weight584.73 g/mol
Exact Mass584.28
IUPAC Name[1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate
SMILESCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CN1CCOCC1)OC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H44N2O9S/c1-5-6-7-8-9-16-35-24-23(37-26-25(24)38-28(3,4)39-26)22(19-30-14-17-34-18-15-30)36-27(31)29-40(32,33)21-12-10-20(2)11-13-21/h10-13,22-26H,5-9,14-19H2,1-4H3,(H,29,31)/t22?,23-,24+,25-,26-/m1/s1
InChIKeyBKBDJPOJWRHLBC-NZFACQQJSA-N
XLogP3.34
TPSA121.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.73
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of [1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate (CID 11599787) is [1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for [1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for [1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate is CCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CN1CCOCC1)OC(=O)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is BKBDJPOJWRHLBC-NZFACQQJSA-N. The full InChI is InChI=1S/C28H44N2O9S/c1-5-6-7-8-9-16-35-24-23(37-26-25(24)38-28(3,4)39-26)22(19-30-14-17-34-18-15-30)36-27(31)29-40(32,33)21-12-10-20(2)11-13-21/h10-13,22-26H,5-9,14-19H2,1-4H3,(H,29,31)/t22?,23-,24+,25-,26-/m1/s1.
What are the key properties of [1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate?
[1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 584.73 g/mol, XLogP of 3.34, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 11599787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).