(3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

C17H23FO5 — CID 134933951

IUPAC(3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCO[C@H]1O[C@H](CF)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C17H23FO5/c1-17(2)22-13-12(9-18)21-16(19-3)15(14(13)23-17)20-10-11-7-5-4-6-8-11/h4-8,12-16H,9-10H2,1-3H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyGUTILTIDQSQEGS-CWVYHPPDSA-N
MW326.36 g/mol
LogP2.43
Rot. Bonds5

About (3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

(3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 134933951) has the molecular formula C17H23FO5 and a molecular weight of 326.36 g/mol. Its IUPAC name is (3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID134933951
Molecular FormulaC17H23FO5
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name(3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCO[C@H]1O[C@H](CF)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C17H23FO5/c1-17(2)22-13-12(9-18)21-16(19-3)15(14(13)23-17)20-10-11-7-5-4-6-8-11/h4-8,12-16H,9-10H2,1-3H3/t12-,13+,14+,15-,16+/m1/s1
InChIKeyGUTILTIDQSQEGS-CWVYHPPDSA-N
XLogP2.43
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran with MolForge

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Related Compounds

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Hydrangeifolin I
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Benzyl beta-d-glucopyranoside
CID 188977
Benzyl beta-primeveroside
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Phenylmethyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
CID 6453389
1,3-Dioxolane, 2-methyl-4-phenyl-
CID 118119
(2S,3S,4R,5R,6S)-2-[(3R,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)-4-phenylmethoxyoxane-3,5-diol
CID 44559130
4,4,6-Trimethyl-2-phenyl-1,3-dioxane
CID 95632
beta-D-Galactopyranoside, phenylmethyl
CID 11032917

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 134933951) is (3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is CO[C@H]1O[C@H](CF)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of (3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is GUTILTIDQSQEGS-CWVYHPPDSA-N. The full InChI is InChI=1S/C17H23FO5/c1-17(2)22-13-12(9-18)21-16(19-3)15(14(13)23-17)20-10-11-7-5-4-6-8-11/h4-8,12-16H,9-10H2,1-3H3/t12-,13+,14+,15-,16+/m1/s1.
What are the key properties of (3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
(3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 326.36 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,7R,7aS)-4-(fluoromethyl)-6-methoxy-2,2-dimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 134933951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).