(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol

C16H19F3O5 — CID 102116130

IUPAC(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](O)C(F)(F)F)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C16H19F3O5/c1-15(2)23-12-10(21-8-9-6-4-3-5-7-9)11(22-14(12)24-15)13(20)16(17,18)19/h3-7,10-14,20H,8H2,1-2H3/t10-,11-,12+,13+,14+/m0/s1
InChIKeyQGJIGXAQSXPIDY-ODXJTPSBSA-N
MW348.32 g/mol
LogP2.37
Rot. Bonds4

About (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol

(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol (PubChem CID 102116130) has the molecular formula C16H19F3O5 and a molecular weight of 348.32 g/mol. Its IUPAC name is (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol
PubChem CID102116130
Molecular FormulaC16H19F3O5
Molecular Weight348.32 g/mol
Exact Mass348.12
IUPAC Name(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol
SMILESCC1(C)O[C@H]2O[C@H]([C@@H](O)C(F)(F)F)[C@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C16H19F3O5/c1-15(2)23-12-10(21-8-9-6-4-3-5-7-9)11(22-14(12)24-15)13(20)16(17,18)19/h3-7,10-14,20H,8H2,1-2H3/t10-,11-,12+,13+,14+/m0/s1
InChIKeyQGJIGXAQSXPIDY-ODXJTPSBSA-N
XLogP2.37
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol with MolForge

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Related Compounds

Icariside F2
CID 14079045
Tribenoside
CID 196122
Benzyl b-primeveroside
CID 14730864
Hydrangeifolin I
CID 10549806
Benzyl beta-d-glucopyranoside
CID 188977
Benzyl beta-primeveroside
CID 131248
Phenylmethyl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside
CID 6453389
1,3-Dioxolane-4-methanol, 2-phenyl-
CID 15572
(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
beta-D-Galactopyranoside, phenylmethyl
CID 11032917
2-(Hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 4984739
Benzyl b-sophoropyranoside
CID 73157713

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol?
The IUPAC name of (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol (CID 102116130) is (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol is CC1(C)O[C@H]2O[C@H]([C@@H](O)C(F)(F)F)[C@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol?
The InChIKey is QGJIGXAQSXPIDY-ODXJTPSBSA-N. The full InChI is InChI=1S/C16H19F3O5/c1-15(2)23-12-10(21-8-9-6-4-3-5-7-9)11(22-14(12)24-15)13(20)16(17,18)19/h3-7,10-14,20H,8H2,1-2H3/t10-,11-,12+,13+,14+/m0/s1.
What are the key properties of (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol?
(1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol has a molecular weight of 348.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 102116130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).