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

C29H46N2O8S — CID 11592552

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-piperidin-1-ylethyl] N-(4-methylphenyl)sulfonylcarbamate
SMILESCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CN1CCCCC1)OC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H46N2O8S/c1-5-6-7-8-12-19-35-25-24(37-27-26(25)38-29(3,4)39-27)23(20-31-17-10-9-11-18-31)36-28(32)30-40(33,34)22-15-13-21(2)14-16-22/h13-16,23-27H,5-12,17-20H2,1-4H3,(H,30,32)/t23?,24-,25+,26-,27-/m1/s1
InChIKeyQYSAOWXZBWJALX-BBGUVUNVSA-N
MW582.76 g/mol
LogP4.50
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-piperidin-1-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-piperidin-1-ylethyl] N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 11592552) has the molecular formula C29H46N2O8S and a molecular weight of 582.76 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-piperidin-1-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-piperidin-1-ylethyl] N-(4-methylphenyl)sulfonylcarbamate
PubChem CID11592552
Molecular FormulaC29H46N2O8S
Molecular Weight582.76 g/mol
Exact Mass582.30
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-piperidin-1-ylethyl] N-(4-methylphenyl)sulfonylcarbamate
SMILESCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CN1CCCCC1)OC(=O)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C29H46N2O8S/c1-5-6-7-8-12-19-35-25-24(37-27-26(25)38-29(3,4)39-27)23(20-31-17-10-9-11-18-31)36-28(32)30-40(33,34)22-15-13-21(2)14-16-22/h13-16,23-27H,5-12,17-20H2,1-4H3,(H,30,32)/t23?,24-,25+,26-,27-/m1/s1
InChIKeyQYSAOWXZBWJALX-BBGUVUNVSA-N
XLogP4.50
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.76
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-piperidin-1-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-piperidin-1-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-piperidin-1-ylethyl] N-(4-methylphenyl)sulfonylcarbamate (CID 11592552) 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-piperidin-1-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-piperidin-1-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-piperidin-1-ylethyl] N-(4-methylphenyl)sulfonylcarbamate is CCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(CN1CCCCC1)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-piperidin-1-ylethyl] N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is QYSAOWXZBWJALX-BBGUVUNVSA-N. The full InChI is InChI=1S/C29H46N2O8S/c1-5-6-7-8-12-19-35-25-24(37-27-26(25)38-29(3,4)39-27)23(20-31-17-10-9-11-18-31)36-28(32)30-40(33,34)22-15-13-21(2)14-16-22/h13-16,23-27H,5-12,17-20H2,1-4H3,(H,30,32)/t23?,24-,25+,26-,27-/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-piperidin-1-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-piperidin-1-ylethyl] N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 582.76 g/mol, XLogP of 4.50, 13 rotatable bonds, 1 hydrogen bond donors, and 9 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-piperidin-1-ylethyl] N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 11592552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).