[(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate

C35H36BrNO8 — CID 11679182

IUPAC[(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
SMILESO=C1C[C@@H](COCc2ccc(Br)cc2)O[C@@]2(CCC[C@@H](COC(=O)CNC(=O)OCC3c4ccccc4-c4ccccc43)O2)C1
InChIInChI=1S/C35H36BrNO8/c36-24-13-11-23(12-14-24)19-41-20-27-16-25(38)17-35(45-27)15-5-6-26(44-35)21-42-33(39)18-37-34(40)43-22-32-30-9-3-1-7-28(30)29-8-2-4-10-31(29)32/h1-4,7-14,26-27,32H,5-6,15-22H2,(H,37,40)/t26-,27-,35-/m0/s1
InChIKeyOSHCFMOLJUKWRF-TVUFSCHNSA-N
MW678.58 g/mol
LogP6.06
Rot. Bonds10

About [(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate

[(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate (PubChem CID 11679182) has the molecular formula C35H36BrNO8 and a molecular weight of 678.58 g/mol. Its IUPAC name is [(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Name[(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
PubChem CID11679182
Molecular FormulaC35H36BrNO8
Molecular Weight678.58 g/mol
Exact Mass677.16
IUPAC Name[(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
SMILESO=C1C[C@@H](COCc2ccc(Br)cc2)O[C@@]2(CCC[C@@H](COC(=O)CNC(=O)OCC3c4ccccc4-c4ccccc43)O2)C1
InChIInChI=1S/C35H36BrNO8/c36-24-13-11-23(12-14-24)19-41-20-27-16-25(38)17-35(45-27)15-5-6-26(44-35)21-42-33(39)18-37-34(40)43-22-32-30-9-3-1-7-28(30)29-8-2-4-10-31(29)32/h1-4,7-14,26-27,32H,5-6,15-22H2,(H,37,40)/t26-,27-,35-/m0/s1
InChIKeyOSHCFMOLJUKWRF-TVUFSCHNSA-N
XLogP6.06
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.58
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate with MolForge

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Related Compounds

[(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 11679201
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879
3-[4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxymethyl]phenoxy]propanoic acid
CID 56971426
9H-fluoren-9-ylmethyl N-[(4-ethyl-1-hydroxycyclohexyl)methyl]carbamate
CID 65121619
[15-(phenylmethoxymethyl)-5,16-dioxa-9,13-dithiadispiro[5.1.58.36]hexadecan-4-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 25141363
9H-fluoren-9-ylmethyl 2-(methoxyamino)acetate
CID 146329215
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
9H-fluoren-9-ylmethyl N-[(1-hydroxy-2-methylcyclopentyl)methyl]carbamate
CID 130649597
(2S)-2-(4-bromophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 91810276
2-methylbut-3-en-2-yl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 91976784
(2R,6R,9R)-9-methoxy-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-4-one
CID 11659756

Frequently Asked Questions

What is the IUPAC name of [(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?
The IUPAC name of [(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate (CID 11679182) is [(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate.
What is the SMILES notation for [(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?
The canonical SMILES for [(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate is O=C1C[C@@H](COCc2ccc(Br)cc2)O[C@@]2(CCC[C@@H](COC(=O)CNC(=O)OCC3c4ccccc4-c4ccccc43)O2)C1.
What is the InChIKey of [(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?
The InChIKey is OSHCFMOLJUKWRF-TVUFSCHNSA-N. The full InChI is InChI=1S/C35H36BrNO8/c36-24-13-11-23(12-14-24)19-41-20-27-16-25(38)17-35(45-27)15-5-6-26(44-35)21-42-33(39)18-37-34(40)43-22-32-30-9-3-1-7-28(30)29-8-2-4-10-31(29)32/h1-4,7-14,26-27,32H,5-6,15-22H2,(H,37,40)/t26-,27-,35-/m0/s1.
What are the key properties of [(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate?
[(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate has a molecular weight of 678.58 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S,8S)-2-[(4-bromophenyl)methoxymethyl]-4-oxo-1,7-dioxaspiro[5.5]undecan-8-yl]methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate is sourced from PubChem (CID 11679182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).