(4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane

C17H22F2O4 — CID 139180295

IUPAC(4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane
SMILESCC1(C)OC[C@@H](C(F)(F)[C@H]2OC(C)(C)O[C@@H]2c2ccccc2)O1
InChIInChI=1S/C17H22F2O4/c1-15(2)20-10-12(21-15)17(18,19)14-13(22-16(3,4)23-14)11-8-6-5-7-9-11/h5-9,12-14H,10H2,1-4H3/t12-,13+,14-/m0/s1
InChIKeyNEFHVHBDNZGLLW-MJBXVCDLSA-N
MW328.36 g/mol
LogP3.67
Rot. Bonds3

About (4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane

(4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane (PubChem CID 139180295) has the molecular formula C17H22F2O4 and a molecular weight of 328.36 g/mol. Its IUPAC name is (4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane
PubChem CID139180295
Molecular FormulaC17H22F2O4
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name(4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane
SMILESCC1(C)OC[C@@H](C(F)(F)[C@H]2OC(C)(C)O[C@@H]2c2ccccc2)O1
InChIInChI=1S/C17H22F2O4/c1-15(2)20-10-12(21-15)17(18,19)14-13(22-16(3,4)23-14)11-8-6-5-7-9-11/h5-9,12-14H,10H2,1-4H3/t12-,13+,14-/m0/s1
InChIKeyNEFHVHBDNZGLLW-MJBXVCDLSA-N
XLogP3.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-Benzyl-1,2:5,6-di-O-isopropylidene-alpha-D-glucofuranose
CID 97907
2,2-Dimethyl-4-((phenylmethoxy)methyl)-1,3-dioxolane
CID 85795
1,3-Dioxolane, 2,2,4-trimethyl-5-(phenylmethoxy)methyl-, cis-
CID 561179
(2R,4aR,6S,7S,8R,8aR)-7,8-dimethoxy-6-phenyl-2-[4-(trifluoromethyl)phenyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 10070976
(3aS,6S,7R,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134406946
(3aS,6R,7R,7aS)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-[(4-fluorophenyl)methoxy]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 134406969
2,4,5-Trimethyl-2-phenyl-1,3-dioxolane
CID 221655
(3aS,9aS)-2-methyl-2-phenylmethoxy-3,3a,5,7,8,9-hexahydrofuro[2,3-i][2]benzofuran
CID 57394794
3,5-Di-O-benzyl-1,2-isopropylidene-4C-methylribofuranose
CID 197579
2-Ethyl-2-[(2-fluorophenyl)methoxymethyl]-5,5-dimethyloxolane
CID 3771225
(S)-4-Benzyloxymethyl-2,2-dimethyl-1,3-dioxolane
CID 10878747
(R)-4-Benzyloxymethyl-2,2-dimethyl-1,3-dioxolane
CID 10944055

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane?
The IUPAC name of (4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane (CID 139180295) is (4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane.
What is the SMILES notation for (4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane?
The canonical SMILES for (4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane is CC1(C)OC[C@@H](C(F)(F)[C@H]2OC(C)(C)O[C@@H]2c2ccccc2)O1.
What is the InChIKey of (4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane?
The InChIKey is NEFHVHBDNZGLLW-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H22F2O4/c1-15(2)20-10-12(21-15)17(18,19)14-13(22-16(3,4)23-14)11-8-6-5-7-9-11/h5-9,12-14H,10H2,1-4H3/t12-,13+,14-/m0/s1.
What are the key properties of (4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane?
(4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane has a molecular weight of 328.36 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-difluoromethyl]-2,2-dimethyl-5-phenyl-1,3-dioxolane is sourced from PubChem (CID 139180295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).