[(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate

C34H45FO9 — CID 70905892

IUPAC[(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate
SMILESCCC1O[C@](C)(O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(F)C2C)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C34H45FO9/c1-7-27-21(2)30(39-18-25-14-10-8-11-15-25)32(40-19-26-16-12-9-13-17-26)34(6,43-27)44-33-22(3)29(35)31(41-24(5)37)28(42-33)20-38-23(4)36/h8-17,21-22,27-33H,7,18-20H2,1-6H3/t21-,22?,27?,28?,29?,30+,31-,32?,33-,34-/m1/s1
InChIKeyJYHAULRTGXBWGP-IVIWQWONSA-N
MW616.72 g/mol
LogP5.53
Rot. Bonds12

About [(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate

[(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate (PubChem CID 70905892) has the molecular formula C34H45FO9 and a molecular weight of 616.72 g/mol. Its IUPAC name is [(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate
PubChem CID70905892
Molecular FormulaC34H45FO9
Molecular Weight616.72 g/mol
Exact Mass616.30
IUPAC Name[(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate
SMILESCCC1O[C@](C)(O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(F)C2C)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C
InChIInChI=1S/C34H45FO9/c1-7-27-21(2)30(39-18-25-14-10-8-11-15-25)32(40-19-26-16-12-9-13-17-26)34(6,43-27)44-33-22(3)29(35)31(41-24(5)37)28(42-33)20-38-23(4)36/h8-17,21-22,27-33H,7,18-20H2,1-6H3/t21-,22?,27?,28?,29?,30+,31-,32?,33-,34-/m1/s1
InChIKeyJYHAULRTGXBWGP-IVIWQWONSA-N
XLogP5.53
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate with MolForge

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Related Compounds

CID 3453887
CID 3453887
CID 44533255
CID 44533255
CID 234981
CID 234981
CID 23628271
CID 23628271
CID 44440775
CID 44440775
CID 46933696
CID 46933696
CID 156017808
CID 156017808
CID 156021820
CID 156021820
CID 562057
CID 562057
CID 10049633
CID 10049633
CID 11743217
CID 11743217
CID 9968619
CID 9968619

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate (CID 70905892) is [(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate is CCC1O[C@](C)(O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(F)C2C)C(OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1C.
What is the InChIKey of [(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate?
The InChIKey is JYHAULRTGXBWGP-IVIWQWONSA-N. The full InChI is InChI=1S/C34H45FO9/c1-7-27-21(2)30(39-18-25-14-10-8-11-15-25)32(40-19-26-16-12-9-13-17-26)34(6,43-27)44-33-22(3)29(35)31(41-24(5)37)28(42-33)20-38-23(4)36/h8-17,21-22,27-33H,7,18-20H2,1-6H3/t21-,22?,27?,28?,29?,30+,31-,32?,33-,34-/m1/s1.
What are the key properties of [(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate?
[(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate has a molecular weight of 616.72 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-3-acetyloxy-6-[(2R,4S,5R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-fluoro-5-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 70905892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).