[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate

C29H46ClNO8S — CID 16656915

IUPAC[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](C)C(C)(OC(=O)NS(=O)(=O)c3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C29H46ClNO8S/c1-6-7-8-9-10-11-12-13-14-15-20-35-21-29-25(37-27(3,4)39-29)28(5,22(2)36-29)38-26(32)31-40(33,34)24-18-16-23(30)17-19-24/h16-19,22,25H,6-15,20-21H2,1-5H3,(H,31,32)/t22-,25-,28?,29-/m0/s1
InChIKeyUJVRQHBTCRUAQH-SDSVISEISA-N
MW604.21 g/mol
LogP6.72
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-(4-chlorophenyl)sulfonylcarbamate

[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate (PubChem CID 16656915) has the molecular formula C29H46ClNO8S and a molecular weight of 604.21 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-(4-chlorophenyl)sulfonylcarbamate.

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-(4-chlorophenyl)sulfonylcarbamate
PubChem CID16656915
Molecular FormulaC29H46ClNO8S
Molecular Weight604.21 g/mol
Exact Mass603.26
IUPAC Name[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](C)C(C)(OC(=O)NS(=O)(=O)c3ccc(Cl)cc3)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C29H46ClNO8S/c1-6-7-8-9-10-11-12-13-14-15-20-35-21-29-25(37-27(3,4)39-29)28(5,22(2)36-29)38-26(32)31-40(33,34)24-18-16-23(30)17-19-24/h16-19,22,25H,6-15,20-21H2,1-5H3,(H,31,32)/t22-,25-,28?,29-/m0/s1
InChIKeyUJVRQHBTCRUAQH-SDSVISEISA-N
XLogP6.72
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.21
LogP ≤ 56.72
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-(4-chlorophenyl)sulfonylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-chlorophenyl)sulfonylcarbamate?
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-(4-chlorophenyl)sulfonylcarbamate (CID 16656915) is [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate.
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-(4-chlorophenyl)sulfonylcarbamate?
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-(4-chlorophenyl)sulfonylcarbamate is CCCCCCCCCCCCOC[C@@]12O[C@@H](C)C(C)(OC(=O)NS(=O)(=O)c3ccc(Cl)cc3)[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-(4-chlorophenyl)sulfonylcarbamate?
The InChIKey is UJVRQHBTCRUAQH-SDSVISEISA-N. The full InChI is InChI=1S/C29H46ClNO8S/c1-6-7-8-9-10-11-12-13-14-15-20-35-21-29-25(37-27(3,4)39-29)28(5,22(2)36-29)38-26(32)31-40(33,34)24-18-16-23(30)17-19-24/h16-19,22,25H,6-15,20-21H2,1-5H3,(H,31,32)/t22-,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-(4-chlorophenyl)sulfonylcarbamate?
[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate has a molecular weight of 604.21 g/mol, XLogP of 6.72, 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-(4-chlorophenyl)sulfonylcarbamate is sourced from PubChem (CID 16656915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).