(3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol

C10H15F3O5 — CID 11747693

IUPAC(3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCO[C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C10H15F3O5/c1-8(2)17-5-4-16-7(15-3)9(14,6(5)18-8)10(11,12)13/h5-7,14H,4H2,1-3H3/t5-,6-,7-,9-/m0/s1
InChIKeyCCSWQDJYMBHJQC-AZRUVXNYSA-N
MW272.22 g/mol
LogP0.80
Rot. Bonds1

About (3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol

(3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol (PubChem CID 11747693) has the molecular formula C10H15F3O5 and a molecular weight of 272.22 g/mol. Its IUPAC name is (3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol.

Molecular Properties

Compound Name(3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
PubChem CID11747693
Molecular FormulaC10H15F3O5
Molecular Weight272.22 g/mol
Exact Mass272.09
IUPAC Name(3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
SMILESCO[C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(O)C(F)(F)F
InChIInChI=1S/C10H15F3O5/c1-8(2)17-5-4-16-7(15-3)9(14,6(5)18-8)10(11,12)13/h5-7,14H,4H2,1-3H3/t5-,6-,7-,9-/m0/s1
InChIKeyCCSWQDJYMBHJQC-AZRUVXNYSA-N
XLogP0.80
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol with MolForge

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Related Compounds

(2R,3R,4R,5R)-2-methoxy-3-(trifluoromethyl)oxane-3,4,5-triol
CID 11107194
(3aS,7R)-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 59047968
(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(trifluoromethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 90365268
(3aR,6R,7aR)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 91250411
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-ol
CID 7577064
(3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
CID 101117701
7-methoxy-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecane
CID 533685
(3aS,7R,7aS)-7-hydroxy-2,2,7-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-one
CID 102026058
(3aR,5R,6R,6aR)-6-[diethoxyphosphoryl(difluoro)methyl]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-ol
CID 101217225
[(1R,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-2-yl]methanol
CID 51406943
[(1R,2R,6R,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-2-yl]methanol
CID 51406942
2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 59119744

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
The IUPAC name of (3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol (CID 11747693) is (3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol.
What is the SMILES notation for (3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
The canonical SMILES for (3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol is CO[C@H]1OC[C@@H]2OC(C)(C)O[C@@H]2[C@@]1(O)C(F)(F)F.
What is the InChIKey of (3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
The InChIKey is CCSWQDJYMBHJQC-AZRUVXNYSA-N. The full InChI is InChI=1S/C10H15F3O5/c1-8(2)17-5-4-16-7(15-3)9(14,6(5)18-8)10(11,12)13/h5-7,14H,4H2,1-3H3/t5-,6-,7-,9-/m0/s1.
What are the key properties of (3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol?
(3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol has a molecular weight of 272.22 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol is sourced from PubChem (CID 11747693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).