[(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate

C29H47NO8S — CID 68591132

IUPAC[(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate
SMILESCCCCCCCCCCCCOC[C@]12O[C@H](C)[C@H](OC(=O)NS(=O)(=O)c3ccc(C)cc3)[C@H]1OC(C)(C)O2
InChIInChI=1S/C29H47NO8S/c1-6-7-8-9-10-11-12-13-14-15-20-34-21-29-26(37-28(4,5)38-29)25(23(3)36-29)35-27(31)30-39(32,33)24-18-16-22(2)17-19-24/h16-19,23,25-26H,6-15,20-21H2,1-5H3,(H,30,31)/t23-,25+,26-,29-/m1/s1
InChIKeyFCOXCCMKWSLWHE-KGSXXDOSSA-N
MW569.76 g/mol
LogP5.98
Rot. Bonds16

About [(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate

[(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate (PubChem CID 68591132) has the molecular formula C29H47NO8S and a molecular weight of 569.76 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate
PubChem CID68591132
Molecular FormulaC29H47NO8S
Molecular Weight569.76 g/mol
Exact Mass569.30
IUPAC Name[(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate
SMILESCCCCCCCCCCCCOC[C@]12O[C@H](C)[C@H](OC(=O)NS(=O)(=O)c3ccc(C)cc3)[C@H]1OC(C)(C)O2
InChIInChI=1S/C29H47NO8S/c1-6-7-8-9-10-11-12-13-14-15-20-34-21-29-26(37-28(4,5)38-29)25(23(3)36-29)35-27(31)30-39(32,33)24-18-16-22(2)17-19-24/h16-19,23,25-26H,6-15,20-21H2,1-5H3,(H,30,31)/t23-,25+,26-,29-/m1/s1
InChIKeyFCOXCCMKWSLWHE-KGSXXDOSSA-N
XLogP5.98
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.76
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate?
The IUPAC name of [(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate (CID 68591132) is [(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate?
The canonical SMILES for [(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate is CCCCCCCCCCCCOC[C@]12O[C@H](C)[C@H](OC(=O)NS(=O)(=O)c3ccc(C)cc3)[C@H]1OC(C)(C)O2.
What is the InChIKey of [(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate?
The InChIKey is FCOXCCMKWSLWHE-KGSXXDOSSA-N. The full InChI is InChI=1S/C29H47NO8S/c1-6-7-8-9-10-11-12-13-14-15-20-34-21-29-26(37-28(4,5)38-29)25(23(3)36-29)35-27(31)30-39(32,33)24-18-16-22(2)17-19-24/h16-19,23,25-26H,6-15,20-21H2,1-5H3,(H,30,31)/t23-,25+,26-,29-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate?
[(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate has a molecular weight of 569.76 g/mol, XLogP of 5.98, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-methylphenyl)sulfonylcarbamate is sourced from PubChem (CID 68591132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).