(2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol

C23H29NO5S — CID 135027962

IUPAC(2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol
SMILESC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]([C@@H](CO)S(=O)(=O)c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C23H29NO5S/c1-16-21-22(29-23(2,3)28-21)20(24(16)14-17-10-6-4-7-11-17)19(15-25)30(26,27)18-12-8-5-9-13-18/h4-13,16,19-22,25H,14-15H2,1-3H3/t16-,19-,20+,21-,22+/m1/s1
InChIKeyNVSPWDUMKPTUIY-OSKXVONFSA-N
MW431.55 g/mol
LogP2.61
Rot. Bonds6

About (2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol

(2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol (PubChem CID 135027962) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is (2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol.

Molecular Properties

Compound Name(2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol
PubChem CID135027962
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Name(2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol
SMILESC[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]([C@@H](CO)S(=O)(=O)c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C23H29NO5S/c1-16-21-22(29-23(2,3)28-21)20(24(16)14-17-10-6-4-7-11-17)19(15-25)30(26,27)18-12-8-5-9-13-18/h4-13,16,19-22,25H,14-15H2,1-3H3/t16-,19-,20+,21-,22+/m1/s1
InChIKeyNVSPWDUMKPTUIY-OSKXVONFSA-N
XLogP2.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol?
The IUPAC name of (2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol (CID 135027962) is (2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol.
What is the SMILES notation for (2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol?
The canonical SMILES for (2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol is C[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H]([C@@H](CO)S(=O)(=O)c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol?
The InChIKey is NVSPWDUMKPTUIY-OSKXVONFSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-16-21-22(29-23(2,3)28-21)20(24(16)14-17-10-6-4-7-11-17)19(15-25)30(26,27)18-12-8-5-9-13-18/h4-13,16,19-22,25H,14-15H2,1-3H3/t16-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol?
(2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol has a molecular weight of 431.55 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,4R,6R,6aR)-5-benzyl-2,2,6-trimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-2-(benzenesulfonyl)ethanol is sourced from PubChem (CID 135027962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).