2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine

C30H44ClNO6S — CID 160801102

IUPAC2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine
SMILESCC1(C)O[C@H]2O[C@H](CCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](CCOS(C)(=O)=O)[C@H]2O1.CCN(CC)CC
InChIInChI=1S/C24H29ClO6S.C6H15N/c1-24(2)30-22-20(14-15-28-32(3,26)27)21(29-23(22)31-24)13-6-16-4-7-17(8-5-16)18-9-11-19(25)12-10-18;1-4-7(5-2)6-3/h4-5,7-12,20-23H,6,13-15H2,1-3H3;4-6H2,1-3H3/t20-,21-,22-,23-;/m1./s1
InChIKeySDBSBRUXAPCLTQ-VPPXICKUSA-N
MW582.20 g/mol
LogP6.15
Rot. Bonds11

About 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine

2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine (PubChem CID 160801102) has the molecular formula C30H44ClNO6S and a molecular weight of 582.20 g/mol. Its IUPAC name is 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine.

Molecular Properties

Compound Name2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine
PubChem CID160801102
Molecular FormulaC30H44ClNO6S
Molecular Weight582.20 g/mol
Exact Mass581.26
IUPAC Name2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine
SMILESCC1(C)O[C@H]2O[C@H](CCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](CCOS(C)(=O)=O)[C@H]2O1.CCN(CC)CC
InChIInChI=1S/C24H29ClO6S.C6H15N/c1-24(2)30-22-20(14-15-28-32(3,26)27)21(29-23(22)31-24)13-6-16-4-7-17(8-5-16)18-9-11-19(25)12-10-18;1-4-7(5-2)6-3/h4-5,7-12,20-23H,6,13-15H2,1-3H3;4-6H2,1-3H3/t20-,21-,22-,23-;/m1./s1
InChIKeySDBSBRUXAPCLTQ-VPPXICKUSA-N
XLogP6.15
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.20
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine with MolForge

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Related Compounds

ethyl 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]acetate
CID 86700976
2-[2-(4-chlorophenyl)ethyl]-3-ethyloxirane
CID 83931190
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] methanesulfonate
CID 10044796
[(2R)-2-[(3aR,5S,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate
CID 101076927
[(E)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-4-enyl] methanesulfonate
CID 11647262
(4-phenylphenyl) [(1S,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl sulfate
CID 166033883
2-[2-[(3aS,5S,6S,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl]isoindole-1,3-dione
CID 67182091
[(6S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl 4-methylbenzenesulfonate
CID 169438641
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117
[(3aR,5R,6R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 131632719
[(3aR,5S,6S,6aS)-2,2-dimethyl-6-(4-methylphenyl)sulfonyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 129437979
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 134864882

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine?
The IUPAC name of 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine (CID 160801102) is 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine.
What is the SMILES notation for 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine?
The canonical SMILES for 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine is CC1(C)O[C@H]2O[C@H](CCc3ccc(-c4ccc(Cl)cc4)cc3)[C@@H](CCOS(C)(=O)=O)[C@H]2O1.CCN(CC)CC.
What is the InChIKey of 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine?
The InChIKey is SDBSBRUXAPCLTQ-VPPXICKUSA-N. The full InChI is InChI=1S/C24H29ClO6S.C6H15N/c1-24(2)30-22-20(14-15-28-32(3,26)27)21(29-23(22)31-24)13-6-16-4-7-17(8-5-16)18-9-11-19(25)12-10-18;1-4-7(5-2)6-3/h4-5,7-12,20-23H,6,13-15H2,1-3H3;4-6H2,1-3H3/t20-,21-,22-,23-;/m1./s1.
What are the key properties of 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine?
2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine has a molecular weight of 582.20 g/mol, XLogP of 6.15, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,5R,6R,6aR)-5-[2-[4-(4-chlorophenyl)phenyl]ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]ethyl methanesulfonate;N,N-diethylethanamine is sourced from PubChem (CID 160801102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).