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

C29H45Cl2NO6 — CID 16656977

IUPAC[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2,5-dichlorophenyl)carbamate
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](C)C(C)(OC(=O)Nc3cc(Cl)ccc3Cl)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C29H45Cl2NO6/c1-6-7-8-9-10-11-12-13-14-15-18-34-20-29-25(36-27(3,4)38-29)28(5,21(2)35-29)37-26(33)32-24-19-22(30)16-17-23(24)31/h16-17,19,21,25H,6-15,18,20H2,1-5H3,(H,32,33)/t21-,25-,28?,29-/m0/s1
InChIKeySXYKGXDYOYHBFP-NTSSECHQSA-N
MW574.59 g/mol
LogP8.50
Rot. Bonds15

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

[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2,5-dichlorophenyl)carbamate (PubChem CID 16656977) has the molecular formula C29H45Cl2NO6 and a molecular weight of 574.59 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-(2,5-dichlorophenyl)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-(2,5-dichlorophenyl)carbamate
PubChem CID16656977
Molecular FormulaC29H45Cl2NO6
Molecular Weight574.59 g/mol
Exact Mass573.26
IUPAC Name[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2,5-dichlorophenyl)carbamate
SMILESCCCCCCCCCCCCOC[C@@]12O[C@@H](C)C(C)(OC(=O)Nc3cc(Cl)ccc3Cl)[C@@H]1OC(C)(C)O2
InChIInChI=1S/C29H45Cl2NO6/c1-6-7-8-9-10-11-12-13-14-15-18-34-20-29-25(36-27(3,4)38-29)28(5,21(2)35-29)37-26(33)32-24-19-22(30)16-17-23(24)31/h16-17,19,21,25H,6-15,18,20H2,1-5H3,(H,32,33)/t21-,25-,28?,29-/m0/s1
InChIKeySXYKGXDYOYHBFP-NTSSECHQSA-N
XLogP8.50
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.59
LogP ≤ 58.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,5-dichlorophenyl)carbamate with MolForge

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Related Compounds

[(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
N-(2,5-dichlorophenyl)heptanamide
CID 3294645
N-(2,5-dichlorophenyl)hexanamide
CID 5055577
N-(2-amino-5-chlorophenyl)-2-heptoxyacetamide
CID 43127087
N-(2-amino-5-chlorophenyl)-2-pentoxyacetamide
CID 43274990
[(3aS,5S,6R,6aS)-3a-(heptoxymethyl)-2,2-dimethyl-5-(morpholin-4-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
CID 10392536
[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(3-piperidin-1-ylpropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
CID 10349136
[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-[(2-pyrrolidin-1-ylethylamino)methyl]-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)carbamate
CID 68960974
1-(2,5-dichlorophenyl)-2-heptoxyethanone
CID 43800122
N-[(3aS,5S,6aR)-3a-(dodecoxymethyl)-2,2,5-trimethyl-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzamide
CID 68591748
1-(2,5-dichloroanilino)-3-hexoxypropan-2-ol
CID 63487906
[(3aS,5S,6R,6aS)-3a-(dodecoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-chlorophenyl)sulfonylcarbamate
CID 68591476

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-(2,5-dichlorophenyl)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-(2,5-dichlorophenyl)carbamate (CID 16656977) is [(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2,5-dichlorophenyl)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-(2,5-dichlorophenyl)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-(2,5-dichlorophenyl)carbamate is CCCCCCCCCCCCOC[C@@]12O[C@@H](C)C(C)(OC(=O)Nc3cc(Cl)ccc3Cl)[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-(2,5-dichlorophenyl)carbamate?
The InChIKey is SXYKGXDYOYHBFP-NTSSECHQSA-N. The full InChI is InChI=1S/C29H45Cl2NO6/c1-6-7-8-9-10-11-12-13-14-15-18-34-20-29-25(36-27(3,4)38-29)28(5,21(2)35-29)37-26(33)32-24-19-22(30)16-17-23(24)31/h16-17,19,21,25H,6-15,18,20H2,1-5H3,(H,32,33)/t21-,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-(2,5-dichlorophenyl)carbamate?
[(3aS,5S,6aS)-3a-(dodecoxymethyl)-2,2,5,6-tetramethyl-5,6a-dihydrofuro[2,3-d][1,3]dioxol-6-yl] N-(2,5-dichlorophenyl)carbamate has a molecular weight of 574.59 g/mol, XLogP of 8.50, 15 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2,5-dichlorophenyl)carbamate is sourced from PubChem (CID 16656977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).