trans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol

C30H35FO6 — CID 70248260

IUPACtrans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol
SMILESCC1(C)[C@@](O)([C@H](O)COCc2ccccc2)[C@]1(O)[C@@H](COCc1ccccc1)OCc1ccc(F)cc1
InChIInChI=1S/C30H35FO6/c1-28(2)29(33,26(32)20-35-17-22-9-5-3-6-10-22)30(28,34)27(21-36-18-23-11-7-4-8-12-23)37-19-24-13-15-25(31)16-14-24/h3-16,26-27,32-34H,17-21H2,1-2H3/t26-,27-,29+,30+/m1/s1
InChIKeyUSXDDBYKVMDZNY-BETQZWDCSA-N
MW510.60 g/mol
LogP4.01
Rot. Bonds13

About trans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol

trans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol (PubChem CID 70248260) has the molecular formula C30H35FO6 and a molecular weight of 510.60 g/mol. Its IUPAC name is trans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol.

Molecular Properties

Compound Nametrans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol
PubChem CID70248260
Molecular FormulaC30H35FO6
Molecular Weight510.60 g/mol
Exact Mass510.24
IUPAC Nametrans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol
SMILESCC1(C)[C@@](O)([C@H](O)COCc2ccccc2)[C@]1(O)[C@@H](COCc1ccccc1)OCc1ccc(F)cc1
InChIInChI=1S/C30H35FO6/c1-28(2)29(33,26(32)20-35-17-22-9-5-3-6-10-22)30(28,34)27(21-36-18-23-11-7-4-8-12-23)37-19-24-13-15-25(31)16-14-24/h3-16,26-27,32-34H,17-21H2,1-2H3/t26-,27-,29+,30+/m1/s1
InChIKeyUSXDDBYKVMDZNY-BETQZWDCSA-N
XLogP4.01
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze trans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol with MolForge

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Related Compounds

2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
CID 18358352
(2R,3R,4R)-4-fluoro-5-methoxyimino-1,3-bis(phenylmethoxy)pentan-2-ol
CID 131734110
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(E,2R)-6-(4-fluorophenyl)-1-phenylmethoxyhex-5-ene-2,4-diol
CID 56946569
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol
CID 19925871
4-fluoro-1,1,5-tris(phenylmethoxy)pentan-3-ol
CID 19925874
(2R,3S,4S,5R)-1,6-bis[(4-methylphenyl)methoxy]-2,5-bis(phenylmethoxy)hexane-3,4-diol
CID 3011280
1-fluoro-4-(1-phenylmethoxyprop-2-enyl)benzene
CID 46944297
fluorobenzene;2-methyl-4-phenylmethoxypentan-3-ol
CID 142400351

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol?
The IUPAC name of trans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol (CID 70248260) is trans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol.
What is the SMILES notation for trans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol?
The canonical SMILES for trans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol is CC1(C)[C@@](O)([C@H](O)COCc2ccccc2)[C@]1(O)[C@@H](COCc1ccccc1)OCc1ccc(F)cc1.
What is the InChIKey of trans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol?
The InChIKey is USXDDBYKVMDZNY-BETQZWDCSA-N. The full InChI is InChI=1S/C30H35FO6/c1-28(2)29(33,26(32)20-35-17-22-9-5-3-6-10-22)30(28,34)27(21-36-18-23-11-7-4-8-12-23)37-19-24-13-15-25(31)16-14-24/h3-16,26-27,32-34H,17-21H2,1-2H3/t26-,27-,29+,30+/m1/s1.
What are the key properties of trans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol?
trans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol has a molecular weight of 510.60 g/mol, XLogP of 4.01, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-[(1R)-1-[(4-fluorophenyl)methoxy]-2-phenylmethoxyethyl]-2-[(1R)-1-hydroxy-2-phenylmethoxyethyl]-3,3-dimethylcyclopropane-1,2-diol is sourced from PubChem (CID 70248260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).