ethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate

C26H31NO9S — CID 11620753

IUPACethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate
SMILESCCOC(=O)C(/C=C1\O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(OS(C)(=O)=O)c1ccccn1
InChIInChI=1S/C26H31NO9S/c1-5-31-24(28)18(21(36-37(4,29)30)19-13-9-10-14-27-19)15-20-22(32-16-17-11-7-6-8-12-17)23-25(33-20)35-26(2,3)34-23/h6-15,18,21-23,25H,5,16H2,1-4H3/b20-15-/t18?,21?,22-,23+,25+/m0/s1
InChIKeyAGRQQFFSTGSIAQ-BLWPESKPSA-N
MW533.60 g/mol
LogP3.26
Rot. Bonds10

About ethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate

ethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate (PubChem CID 11620753) has the molecular formula C26H31NO9S and a molecular weight of 533.60 g/mol. Its IUPAC name is ethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate.

Molecular Properties

Compound Nameethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate
PubChem CID11620753
Molecular FormulaC26H31NO9S
Molecular Weight533.60 g/mol
Exact Mass533.17
IUPAC Nameethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate
SMILESCCOC(=O)C(/C=C1\O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(OS(C)(=O)=O)c1ccccn1
InChIInChI=1S/C26H31NO9S/c1-5-31-24(28)18(21(36-37(4,29)30)19-13-9-10-14-27-19)15-20-22(32-16-17-11-7-6-8-12-17)23-25(33-20)35-26(2,3)34-23/h6-15,18,21-23,25H,5,16H2,1-4H3/b20-15-/t18?,21?,22-,23+,25+/m0/s1
InChIKeyAGRQQFFSTGSIAQ-BLWPESKPSA-N
XLogP3.26
TPSA119.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate?
The IUPAC name of ethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate (CID 11620753) is ethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate.
What is the SMILES notation for ethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate?
The canonical SMILES for ethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate is CCOC(=O)C(/C=C1\O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1)C(OS(C)(=O)=O)c1ccccn1.
What is the InChIKey of ethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate?
The InChIKey is AGRQQFFSTGSIAQ-BLWPESKPSA-N. The full InChI is InChI=1S/C26H31NO9S/c1-5-31-24(28)18(21(36-37(4,29)30)19-13-9-10-14-27-19)15-20-22(32-16-17-11-7-6-8-12-17)23-25(33-20)35-26(2,3)34-23/h6-15,18,21-23,25H,5,16H2,1-4H3/b20-15-/t18?,21?,22-,23+,25+/m0/s1.
What are the key properties of ethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate?
ethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate has a molecular weight of 533.60 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(Z)-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-ylidene]methyl]-3-methylsulfonyloxy-3-pyridin-2-ylpropanoate is sourced from PubChem (CID 11620753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).