benzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate

C27H41NO9S — CID 163263326

IUPACbenzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
SMILESCC(C)(C)OCC1[C@@H]2OC(C)(C)O[C@@H]2[C@H](OS(C)(=O)=O)CN1C(=O)CCCCC(=O)OCc1ccccc1
InChIInChI=1S/C27H41NO9S/c1-26(2,3)34-18-20-24-25(36-27(4,5)35-24)21(37-38(6,31)32)16-28(20)22(29)14-10-11-15-23(30)33-17-19-12-8-7-9-13-19/h7-9,12-13,20-21,24-25H,10-11,14-18H2,1-6H3/t20?,21-,24+,25-/m1/s1
InChIKeyOIWHAEOMOSWMAB-HFPBRLNESA-N
MW555.69 g/mol
LogP3.18
Rot. Bonds11

About benzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate

benzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate (PubChem CID 163263326) has the molecular formula C27H41NO9S and a molecular weight of 555.69 g/mol. Its IUPAC name is benzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
PubChem CID163263326
Molecular FormulaC27H41NO9S
Molecular Weight555.69 g/mol
Exact Mass555.25
IUPAC Namebenzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
SMILESCC(C)(C)OCC1[C@@H]2OC(C)(C)O[C@@H]2[C@H](OS(C)(=O)=O)CN1C(=O)CCCCC(=O)OCc1ccccc1
InChIInChI=1S/C27H41NO9S/c1-26(2,3)34-18-20-24-25(36-27(4,5)35-24)21(37-38(6,31)32)16-28(20)22(29)14-10-11-15-23(30)33-17-19-12-8-7-9-13-19/h7-9,12-13,20-21,24-25H,10-11,14-18H2,1-6H3/t20?,21-,24+,25-/m1/s1
InChIKeyOIWHAEOMOSWMAB-HFPBRLNESA-N
XLogP3.18
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.69
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze benzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate with MolForge

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Related Compounds

benzyl 6-[(3aS,7S,7aR)-7-azido-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate
CID 163263295
benzyl (3aS,4S,6aR)-2,2-dimethyl-4-(4-methylsulfonyloxybutyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11069963
tert-butyl (3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 11337024
benzyl (3aR,4S,6aS)-4-formyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 11460924
benzyl 12-oxotridecanoate
CID 21035822
tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90157517
5-O-benzyl 1-O-tert-butyl (2R)-2-hydroxypentanedioate;5-O-benzyl 1-O-tert-butyl (2R)-2-methylsulfonyloxypentanedioate
CID 159891492
benzyl hexanoate;trifluoromethanesulfonic acid
CID 175173676
benzyl 5-hydroxyhexanoate
CID 86132450
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
2-O-benzyl 1-O-tert-butyl (2S,4S)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 14842658
benzyl heptadecanoate
CID 522569

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate?
The IUPAC name of benzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate (CID 163263326) is benzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate.
What is the SMILES notation for benzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate?
The canonical SMILES for benzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate is CC(C)(C)OCC1[C@@H]2OC(C)(C)O[C@@H]2[C@H](OS(C)(=O)=O)CN1C(=O)CCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate?
The InChIKey is OIWHAEOMOSWMAB-HFPBRLNESA-N. The full InChI is InChI=1S/C27H41NO9S/c1-26(2,3)34-18-20-24-25(36-27(4,5)35-24)21(37-38(6,31)32)16-28(20)22(29)14-10-11-15-23(30)33-17-19-12-8-7-9-13-19/h7-9,12-13,20-21,24-25H,10-11,14-18H2,1-6H3/t20?,21-,24+,25-/m1/s1.
What are the key properties of benzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate?
benzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate has a molecular weight of 555.69 g/mol, XLogP of 3.18, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[(3aS,7R,7aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-7-methylsulfonyloxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-5-yl]-6-oxohexanoate is sourced from PubChem (CID 163263326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).