(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

C37H43F3O9 — CID 101433851

IUPAC(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C(F)(F)F)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C37H43F3O9/c1-23-27(29-32(34(41-4)45-23)49-36(2,3)48-29)46-35-31(44-22-26-18-12-7-13-19-26)28(42-20-24-14-8-5-9-15-24)30(33(47-35)37(38,39)40)43-21-25-16-10-6-11-17-25/h5-19,23,27-35H,20-22H2,1-4H3/t23-,27-,28+,29+,30+,31+,32+,33+,34+,35+/m0/s1
InChIKeyHFHQFBRGJYTPOQ-XQSCOQGJSA-N
MW688.74 g/mol
LogP6.33
Rot. Bonds12

About (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran

(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (PubChem CID 101433851) has the molecular formula C37H43F3O9 and a molecular weight of 688.74 g/mol. Its IUPAC name is (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.

Molecular Properties

Compound Name(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
PubChem CID101433851
Molecular FormulaC37H43F3O9
Molecular Weight688.74 g/mol
Exact Mass688.29
IUPAC Name(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
SMILESCO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C(F)(F)F)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C37H43F3O9/c1-23-27(29-32(34(41-4)45-23)49-36(2,3)48-29)46-35-31(44-22-26-18-12-7-13-19-26)28(42-20-24-14-8-5-9-15-24)30(33(47-35)37(38,39)40)43-21-25-16-10-6-11-17-25/h5-19,23,27-35H,20-22H2,1-4H3/t23-,27-,28+,29+,30+,31+,32+,33+,34+,35+/m0/s1
InChIKeyHFHQFBRGJYTPOQ-XQSCOQGJSA-N
XLogP6.33
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.74
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran with MolForge

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Related Compounds

(3aR,4S,6S,7S,7aR)-7-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 165072117
[(2S,3S,4R,5R,6R)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 132558989
(2R,4aR,6R,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 11802358
(3aR,4S,6R,7S,7aR)-6-methoxy-2,2,4-trimethyl-7-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 14653888
(2S,3S,4S,5R,6S)-2-[[(3aR,4S,6R,7R,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-6-methyl-5-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxyoxan-3-ol
CID 162905165
(4aR,7R,8S,8aS)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3,2]dioxaborinine
CID 101263437
[(2R,4aR,6S,7S,8S,8aR)-6-[[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2-phenyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]oxy-tert-butyl-dimethylsilane
CID 10675969
[(3aR,4S,6S,7S,7aS)-4-[[(3aR,4R,6S,7S,7aR)-2,2,6-trimethyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy]-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 24787028
(3aS,4R,6S,7R,7aS)-6-[(2R,3R,4S,5R,6R)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2,2-dimethyl-7-phenylmethoxy-4-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 11766072
(2S,3R,4S,5S,6S)-2-methoxy-3,6-dimethyl-4,5-bis(phenylmethoxy)oxane
CID 101084326
(2R,3R,4R,5S,6S)-2,4,5-trimethoxy-6-methyl-3-phenylmethoxyoxane
CID 11500331
deuterio(fluoro)methane;4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol;4-methoxy-2,2,6-trimethyl-7-[3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran;2,4,5-trimethyl-3-phenylmethoxy-6-(phenylmethoxymethyl)oxane
CID 158950524

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The IUPAC name of (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran (CID 101433851) is (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran.
What is the SMILES notation for (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The canonical SMILES for (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is CO[C@@H]1O[C@@H](C)[C@H](O[C@@H]2O[C@@H](C(F)(F)F)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
The InChIKey is HFHQFBRGJYTPOQ-XQSCOQGJSA-N. The full InChI is InChI=1S/C37H43F3O9/c1-23-27(29-32(34(41-4)45-23)49-36(2,3)48-29)46-35-31(44-22-26-18-12-7-13-19-26)28(42-20-24-14-8-5-9-15-24)30(33(47-35)37(38,39)40)43-21-25-16-10-6-11-17-25/h5-19,23,27-35H,20-22H2,1-4H3/t23-,27-,28+,29+,30+,31+,32+,33+,34+,35+/m0/s1.
What are the key properties of (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran?
(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran has a molecular weight of 688.74 g/mol, XLogP of 6.33, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-7-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(trifluoromethyl)oxan-2-yl]oxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran is sourced from PubChem (CID 101433851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).