benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate

C17H23NO5 — CID 11174657

IUPACbenzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
SMILESCC1(C)OC[C@@H]2[C@H](C[C@@H](CO)N2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C17H23NO5/c1-17(2)22-11-14-15(23-17)8-13(9-19)18(14)16(20)21-10-12-6-4-3-5-7-12/h3-7,13-15,19H,8-11H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyIXDWKELLPYHOTH-ZNMIVQPWSA-N
MW321.37 g/mol
LogP1.91
Rot. Bonds3

About benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate

benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate (PubChem CID 11174657) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
PubChem CID11174657
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Namebenzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
SMILESCC1(C)OC[C@@H]2[C@H](C[C@@H](CO)N2C(=O)OCc2ccccc2)O1
InChIInChI=1S/C17H23NO5/c1-17(2)22-11-14-15(23-17)8-13(9-19)18(14)16(20)21-10-12-6-4-3-5-7-12/h3-7,13-15,19H,8-11H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyIXDWKELLPYHOTH-ZNMIVQPWSA-N
XLogP1.91
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate?
The IUPAC name of benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate (CID 11174657) is benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate.
What is the SMILES notation for benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate?
The canonical SMILES for benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate is CC1(C)OC[C@@H]2[C@H](C[C@@H](CO)N2C(=O)OCc2ccccc2)O1.
What is the InChIKey of benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate?
The InChIKey is IXDWKELLPYHOTH-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(2)22-11-14-15(23-17)8-13(9-19)18(14)16(20)21-10-12-6-4-3-5-7-12/h3-7,13-15,19H,8-11H2,1-2H3/t13-,14+,15-/m0/s1.
What are the key properties of benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate?
benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate has a molecular weight of 321.37 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aR,6S,7aS)-6-(hydroxymethyl)-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate is sourced from PubChem (CID 11174657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).