[(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol

C31H35BrFNO3 — CID 139364832

IUPAC[(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol
SMILESC/C=C\C=C/CC(OC[C@H]1OC[C@@](N)(c2cc(Br)ccc2F)[C@@H]1CO)(C1=CC=CCC1)c1ccccc1
InChIInChI=1S/C31H35BrFNO3/c1-2-3-4-11-18-31(23-12-7-5-8-13-23,24-14-9-6-10-15-24)37-21-29-27(20-35)30(34,22-36-29)26-19-25(32)16-17-28(26)33/h2-9,11-14,16-17,19,27,29,35H,10,15,18,20-22,34H2,1H3/b3-2-,11-4-/t27-,29-,30-,31?/m1/s1
InChIKeyBOSHRTWCGOVKFA-PVEFDRJYSA-N
MW568.53 g/mol
LogP6.46
Rot. Bonds10

About [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol

[(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol (PubChem CID 139364832) has the molecular formula C31H35BrFNO3 and a molecular weight of 568.53 g/mol. Its IUPAC name is [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol
PubChem CID139364832
Molecular FormulaC31H35BrFNO3
Molecular Weight568.53 g/mol
Exact Mass567.18
IUPAC Name[(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol
SMILESC/C=C\C=C/CC(OC[C@H]1OC[C@@](N)(c2cc(Br)ccc2F)[C@@H]1CO)(C1=CC=CCC1)c1ccccc1
InChIInChI=1S/C31H35BrFNO3/c1-2-3-4-11-18-31(23-12-7-5-8-13-23,24-14-9-6-10-15-24)37-21-29-27(20-35)30(34,22-36-29)26-19-25(32)16-17-28(26)33/h2-9,11-14,16-17,19,27,29,35H,10,15,18,20-22,34H2,1H3/b3-2-,11-4-/t27-,29-,30-,31?/m1/s1
InChIKeyBOSHRTWCGOVKFA-PVEFDRJYSA-N
XLogP6.46
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(3S,4R,5S)-3-(5-bromo-2-fluorophenyl)-4-(hydroxymethyl)-5-(trityloxymethyl)oxolan-3-yl]acetamide
CID 134460222
[4-amino-4-(5-bromo-2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methanol
CID 142379078
[(2R,4R,5S)-5-amino-5-(5-bromo-2-fluorophenyl)-2-(phenylmethoxymethyl)oxan-4-yl]methanol
CID 59281210
[(3R,4S)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol
CID 67477643
[(2R,3S,4R)-4-amino-4-(2,3-difluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]methanol
CID 126659760
ethyl (1R,5S,6R)-6-(5-bromo-2-fluorophenyl)-1-tert-butyl-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 141499828
[(3R,4S)-4-(2-fluorophenyl)-2-(methoxymethyl)-4-(methylamino)oxolan-3-yl]methanol
CID 143834640
[(2S,4R,5S)-5-amino-2-ethyl-5-(2-fluorophenyl)oxan-4-yl]methanol
CID 58406074
(2S,5R)-2-benzyl-5-(5-bromo-2-fluorophenyl)-5-methylmorpholin-3-one
CID 66931472
(3aR,4S,6aS)-6a-(5-bromo-2-fluorophenyl)-1-ethyl-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazole-4-carboxylic acid
CID 151756084
1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 142766516
[(2S,4R,5S)-5-amino-5-(2-fluorophenyl)-2-methyloxan-4-yl]methanol
CID 58406100

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol?
The IUPAC name of [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol (CID 139364832) is [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol.
What is the SMILES notation for [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol?
The canonical SMILES for [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol is C/C=C\C=C/CC(OC[C@H]1OC[C@@](N)(c2cc(Br)ccc2F)[C@@H]1CO)(C1=CC=CCC1)c1ccccc1.
What is the InChIKey of [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol?
The InChIKey is BOSHRTWCGOVKFA-PVEFDRJYSA-N. The full InChI is InChI=1S/C31H35BrFNO3/c1-2-3-4-11-18-31(23-12-7-5-8-13-23,24-14-9-6-10-15-24)37-21-29-27(20-35)30(34,22-36-29)26-19-25(32)16-17-28(26)33/h2-9,11-14,16-17,19,27,29,35H,10,15,18,20-22,34H2,1H3/b3-2-,11-4-/t27-,29-,30-,31?/m1/s1.
What are the key properties of [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol?
[(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol has a molecular weight of 568.53 g/mol, XLogP of 6.46, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-amino-4-(5-bromo-2-fluorophenyl)-2-[[(3Z,5Z)-1-cyclohexa-1,3-dien-1-yl-1-phenylhepta-3,5-dienoxy]methyl]oxolan-3-yl]methanol is sourced from PubChem (CID 139364832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).