benzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate

C26H39FO7 — CID 70671788

IUPACbenzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
SMILESCCCCOC[C@@H](OCCCC)C1O[C@@](F)(C(=O)OCc2ccccc2)C[C@H]2OC(C)(C)OC12
InChIInChI=1S/C26H39FO7/c1-5-7-14-29-18-21(30-15-8-6-2)23-22-20(32-25(3,4)33-22)16-26(27,34-23)24(28)31-17-19-12-10-9-11-13-19/h9-13,20-23H,5-8,14-18H2,1-4H3/t20-,21-,22?,23?,26-/m1/s1
InChIKeyQBOPYDLMNWOEQR-ISZYJOAASA-N
MW482.59 g/mol
LogP4.71
Rot. Bonds13

About benzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate

benzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate (PubChem CID 70671788) has the molecular formula C26H39FO7 and a molecular weight of 482.59 g/mol. Its IUPAC name is benzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate.

Molecular Properties

Compound Namebenzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
PubChem CID70671788
Molecular FormulaC26H39FO7
Molecular Weight482.59 g/mol
Exact Mass482.27
IUPAC Namebenzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate
SMILESCCCCOC[C@@H](OCCCC)C1O[C@@](F)(C(=O)OCc2ccccc2)C[C@H]2OC(C)(C)OC12
InChIInChI=1S/C26H39FO7/c1-5-7-14-29-18-21(30-15-8-6-2)23-22-20(32-25(3,4)33-22)16-26(27,34-23)24(28)31-17-19-12-10-9-11-13-19/h9-13,20-23H,5-8,14-18H2,1-4H3/t20-,21-,22?,23?,26-/m1/s1
InChIKeyQBOPYDLMNWOEQR-ISZYJOAASA-N
XLogP4.71
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The IUPAC name of benzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate (CID 70671788) is benzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate.
What is the SMILES notation for benzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The canonical SMILES for benzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate is CCCCOC[C@@H](OCCCC)C1O[C@@](F)(C(=O)OCc2ccccc2)C[C@H]2OC(C)(C)OC12.
What is the InChIKey of benzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
The InChIKey is QBOPYDLMNWOEQR-ISZYJOAASA-N. The full InChI is InChI=1S/C26H39FO7/c1-5-7-14-29-18-21(30-15-8-6-2)23-22-20(32-25(3,4)33-22)16-26(27,34-23)24(28)31-17-19-12-10-9-11-13-19/h9-13,20-23H,5-8,14-18H2,1-4H3/t20-,21-,22?,23?,26-/m1/s1.
What are the key properties of benzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate?
benzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate has a molecular weight of 482.59 g/mol, XLogP of 4.71, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S,7aR)-4-[(1R)-1,2-dibutoxyethyl]-6-fluoro-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-carboxylate is sourced from PubChem (CID 70671788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).