[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate

C29H47NO8S — CID 16656982

IUPAC[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](C)C(C)(OC(=O)NS(=O)(=O)c3ccccc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C29H47NO8S/c1-6-7-8-9-10-11-12-13-14-18-21-34-22-29-25(36-27(3,4)38-29)28(5,23(2)35-29)37-26(31)30-39(32,33)24-19-16-15-17-20-24/h15-17,19-20,23,25H,6-14,18,21-22H2,1-5H3,(H,30,31)/t23-,25-,28?,29-/m0/s1
InChIKeyJFINVQUBWATRDV-RPDSBBPLSA-N
MW569.76 g/mol
LogP6.06
Rot. Bonds16

About [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate

[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate (PubChem CID 16656982) has the molecular formula C29H47NO8S and a molecular weight of 569.76 g/mol. Its IUPAC name is [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate.

Molecular Properties

Compound Name[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate
PubChem CID16656982
Molecular FormulaC29H47NO8S
Molecular Weight569.76 g/mol
Exact Mass569.30
IUPAC Name[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](C)C(C)(OC(=O)NS(=O)(=O)c3ccccc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C29H47NO8S/c1-6-7-8-9-10-11-12-13-14-18-21-34-22-29-25(36-27(3,4)38-29)28(5,23(2)35-29)37-26(31)30-39(32,33)24-19-16-15-17-20-24/h15-17,19-20,23,25H,6-14,18,21-22H2,1-5H3,(H,30,31)/t23-,25-,28?,29-/m0/s1
InChIKeyJFINVQUBWATRDV-RPDSBBPLSA-N
XLogP6.06
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 ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate?
The IUPAC name of [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate (CID 16656982) is [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate.
What is the SMILES notation for [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate?
The canonical SMILES for [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate is CCCCCCCCCCCCOC[C@@]12O[C@@H](C)C(C)(OC(=O)NS(=O)(=O)c3ccccc3)[C@@H]1OC(C)(C)O2.
What is the InChIKey of [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate?
The InChIKey is JFINVQUBWATRDV-RPDSBBPLSA-N. The full InChI is InChI=1S/C29H47NO8S/c1-6-7-8-9-10-11-12-13-14-18-21-34-22-29-25(36-27(3,4)38-29)28(5,23(2)35-29)37-26(31)30-39(32,33)24-19-16-15-17-20-24/h15-17,19-20,23,25H,6-14,18,21-22H2,1-5H3,(H,30,31)/t23-,25-,28?,29-/m0/s1.
What are the key properties of [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate?
[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate has a molecular weight of 569.76 g/mol, XLogP of 6.06, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(benzenesulfonyl)carbamate is sourced from PubChem (CID 16656982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).