[(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate

C19H27NO11S2 — CID 102581005

IUPAC[(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@H](NC(=O)OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C19H27NO11S2/c1-19(2)29-16-14(20-18(21)26-10-12-8-6-5-7-9-12)15(28-17(16)30-19)13(31-33(4,24)25)11-27-32(3,22)23/h5-9,13-17H,10-11H2,1-4H3,(H,20,21)/t13-,14+,15-,16-,17-/m1/s1
InChIKeyDUXNVQLHRPHPSN-ZHCJQAHYSA-N
MW509.56 g/mol
LogP0.48
Rot. Bonds9

About [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate

[(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate (PubChem CID 102581005) has the molecular formula C19H27NO11S2 and a molecular weight of 509.56 g/mol. Its IUPAC name is [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate
PubChem CID102581005
Molecular FormulaC19H27NO11S2
Molecular Weight509.56 g/mol
Exact Mass509.10
IUPAC Name[(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@H](NC(=O)OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C19H27NO11S2/c1-19(2)29-16-14(20-18(21)26-10-12-8-6-5-7-9-12)15(28-17(16)30-19)13(31-33(4,24)25)11-27-32(3,22)23/h5-9,13-17H,10-11H2,1-4H3,(H,20,21)/t13-,14+,15-,16-,17-/m1/s1
InChIKeyDUXNVQLHRPHPSN-ZHCJQAHYSA-N
XLogP0.48
TPSA152.76 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate with MolForge

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Related Compounds

benzyl N-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]carbamate
CID 348068
[(3S,3aR,6R,6aS)-3-(phenylmethoxycarbonylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] trifluoromethanesulfonate
CID 176166841
[(1S)-1-[(4S,5R)-5-[(1S)-2-hydroxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 56926125
[(1S)-1-[(4S,5R)-5-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] methanesulfonate
CID 56926662
benzyl N-[1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]carbamate
CID 134970665
tert-butyl (4R)-4-[(S)-[(4S,5S)-2,2-dimethyl-5-(methylsulfonyloxymethyl)-1,3-dioxolan-4-yl]-phenylmethoxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135001558
3-C-(N-Benzyloxycarbonyl)aminomethyl-3-deoxy-1,2:5,6-di-\ O-isopropylidene-alpha-D-allofuranose
CID 168326395
(8-Acetamido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl) methanesulfonate
CID 308756
[(1R,3S,4S,7S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-7-phenylmethoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl methanesulfonate
CID 11655172
[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (1S,2R)-3-methyl-1-phenyl-2-(phenylmethoxycarbonylamino)butane-1-sulfonate
CID 44127020
[(2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetamidoethyl] acetate
CID 53755182
(3aS,6R,6aS)-6-Methanesulfonyloxy-3,3-dimethoxy-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 57551982

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate?
The IUPAC name of [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate (CID 102581005) is [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate.
What is the SMILES notation for [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate?
The canonical SMILES for [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate is CC1(C)O[C@H]2O[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)[C@H](NC(=O)OCc3ccccc3)[C@H]2O1.
What is the InChIKey of [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate?
The InChIKey is DUXNVQLHRPHPSN-ZHCJQAHYSA-N. The full InChI is InChI=1S/C19H27NO11S2/c1-19(2)29-16-14(20-18(21)26-10-12-8-6-5-7-9-12)15(28-17(16)30-19)13(31-33(4,24)25)11-27-32(3,22)23/h5-9,13-17H,10-11H2,1-4H3,(H,20,21)/t13-,14+,15-,16-,17-/m1/s1.
What are the key properties of [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate?
[(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate has a molecular weight of 509.56 g/mol, XLogP of 0.48, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-(phenylmethoxycarbonylamino)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-methylsulfonyloxyethyl] methanesulfonate is sourced from PubChem (CID 102581005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).