(S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide

C21H31NO5S — CID 56968133

IUPAC(S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide
SMILESC=C[C@@H](N[S@@](=O)C(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C21H31NO5S/c1-7-15(22-28(23)20(2,3)4)16-17(24-13-14-11-9-8-10-12-14)18-19(25-16)27-21(5,6)26-18/h7-12,15-19,22H,1,13H2,2-6H3/t15-,16-,17+,18-,19-,28+/m1/s1
InChIKeyRMAXWYZISCUTMR-GRIRAFEESA-N
MW409.55 g/mol
LogP3.05
Rot. Bonds7

About (S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide

(S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide (PubChem CID 56968133) has the molecular formula C21H31NO5S and a molecular weight of 409.55 g/mol. Its IUPAC name is (S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide
PubChem CID56968133
Molecular FormulaC21H31NO5S
Molecular Weight409.55 g/mol
Exact Mass409.19
IUPAC Name(S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide
SMILESC=C[C@@H](N[S@@](=O)C(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C21H31NO5S/c1-7-15(22-28(23)20(2,3)4)16-17(24-13-14-11-9-8-10-12-14)18-19(25-16)27-21(5,6)26-18/h7-12,15-19,22H,1,13H2,2-6H3/t15-,16-,17+,18-,19-,28+/m1/s1
InChIKeyRMAXWYZISCUTMR-GRIRAFEESA-N
XLogP3.05
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide (CID 56968133) is (S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide is C=C[C@@H](N[S@@](=O)C(C)(C)C)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of (S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide?
The InChIKey is RMAXWYZISCUTMR-GRIRAFEESA-N. The full InChI is InChI=1S/C21H31NO5S/c1-7-15(22-28(23)20(2,3)4)16-17(24-13-14-11-9-8-10-12-14)18-19(25-16)27-21(5,6)26-18/h7-12,15-19,22H,1,13H2,2-6H3/t15-,16-,17+,18-,19-,28+/m1/s1.
What are the key properties of (S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide has a molecular weight of 409.55 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]prop-2-enyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 56968133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).