(3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol

C16H21FO5 — CID 101336247

IUPAC(3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)C(F)C(O)O[C@@H]2COCc1ccccc1
InChIInChI=1S/C16H21FO5/c1-16(2)21-13-11(20-15(18)12(17)14(13)22-16)9-19-8-10-6-4-3-5-7-10/h3-7,11-15,18H,8-9H2,1-2H3/t11-,12?,13+,14-,15?/m1/s1
InChIKeyYCQPQOHULBMARZ-NSWUILHUSA-N
MW312.34 g/mol
LogP1.78
Rot. Bonds4

About (3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol

(3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol (PubChem CID 101336247) has the molecular formula C16H21FO5 and a molecular weight of 312.34 g/mol. Its IUPAC name is (3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol.

Molecular Properties

Compound Name(3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
PubChem CID101336247
Molecular FormulaC16H21FO5
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name(3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
SMILESCC1(C)O[C@@H]2[C@H](O1)C(F)C(O)O[C@@H]2COCc1ccccc1
InChIInChI=1S/C16H21FO5/c1-16(2)21-13-11(20-15(18)12(17)14(13)22-16)9-19-8-10-6-4-3-5-7-10/h3-7,11-15,18H,8-9H2,1-2H3/t11-,12?,13+,14-,15?/m1/s1
InChIKeyYCQPQOHULBMARZ-NSWUILHUSA-N
XLogP1.78
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol with MolForge

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Related Compounds

(3aR,4S,6R,6aR)-4-(bromomethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134931390
(3aR,4R,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 102531037
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291
[(4R,5R)-5-[(4R,5R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 73057850
(3aR,4S,6R,6aS)-4-ethenyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134852419
(4S,5R)-4-[(4R,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-5-(iodomethyl)-2,2-dimethyl-1,3-dioxolane
CID 134880472
(3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 11471925
(2R,3S,6R)-2-(phenylmethoxymethyl)-6-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methoxy]-3,6-dihydro-2H-pyran-3-ol
CID 101357896
(4R,5R)-5-fluoro-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 138518451
(4R,5S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-5-(phenylmethoxymethyl)-1,3-dioxolane
CID 11173104
(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methanol
CID 134864882

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol?
The IUPAC name of (3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol (CID 101336247) is (3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol.
What is the SMILES notation for (3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol?
The canonical SMILES for (3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol is CC1(C)O[C@@H]2[C@H](O1)C(F)C(O)O[C@@H]2COCc1ccccc1.
What is the InChIKey of (3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol?
The InChIKey is YCQPQOHULBMARZ-NSWUILHUSA-N. The full InChI is InChI=1S/C16H21FO5/c1-16(2)21-13-11(20-15(18)12(17)14(13)22-16)9-19-8-10-6-4-3-5-7-10/h3-7,11-15,18H,8-9H2,1-2H3/t11-,12?,13+,14-,15?/m1/s1.
What are the key properties of (3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol?
(3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol has a molecular weight of 312.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aS)-7-fluoro-2,2-dimethyl-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol is sourced from PubChem (CID 101336247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).