[(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate

C42H43NO8 — CID 11679201

IUPAC[(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
SMILESO=C1C[C@@H](COCc2ccccc2)O[C@@]2(CCC[C@@H](COC(=O)[C@H](Cc3ccccc3)NC(=O)OCC3c4ccccc4-c4ccccc43)O2)C1
InChIInChI=1S/C42H43NO8/c44-31-23-33(26-47-25-30-14-5-2-6-15-30)51-42(24-31)21-11-16-32(50-42)27-48-40(45)39(22-29-12-3-1-4-13-29)43-41(46)49-28-38-36-19-9-7-17-34(36)35-18-8-10-20-37(35)38/h1-10,12-15,17-20,32-33,38-39H,11,16,21-28H2,(H,43,46)/t32-,33-,39-,42-/m0/s1
InChIKeyMRUOLZAUNJTTKV-RYEUUQQTSA-N
MW689.81 g/mol
LogP6.91
Rot. Bonds12

About [(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate

[(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate (PubChem CID 11679201) has the molecular formula C42H43NO8 and a molecular weight of 689.81 g/mol. Its IUPAC name is [(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
PubChem CID11679201
Molecular FormulaC42H43NO8
Molecular Weight689.81 g/mol
Exact Mass689.30
IUPAC Name[(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
SMILESO=C1C[C@@H](COCc2ccccc2)O[C@@]2(CCC[C@@H](COC(=O)[C@H](Cc3ccccc3)NC(=O)OCC3c4ccccc4-c4ccccc43)O2)C1
InChIInChI=1S/C42H43NO8/c44-31-23-33(26-47-25-30-14-5-2-6-15-30)51-42(24-31)21-11-16-32(50-42)27-48-40(45)39(22-29-12-3-1-4-13-29)43-41(46)49-28-38-36-19-9-7-17-34(36)35-18-8-10-20-37(35)38/h1-10,12-15,17-20,32-33,38-39H,11,16,21-28H2,(H,43,46)/t32-,33-,39-,42-/m0/s1
InChIKeyMRUOLZAUNJTTKV-RYEUUQQTSA-N
XLogP6.91
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.81
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate with MolForge

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Related Compounds

[(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
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
amino (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 174627656
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226
1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]cyclopropane-1-carboxylic acid
CID 165471606
[(E)-6-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]oxyhex-3-enyl] (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 102292712
methane;(4-methoxyphenyl)methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 51341624
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043

Frequently Asked Questions

What is the IUPAC name of [(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The IUPAC name of [(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) is [(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate.
What is the SMILES notation for [(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The canonical SMILES for [(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate is O=C1C[C@@H](COCc2ccccc2)O[C@@]2(CCC[C@@H](COC(=O)[C@H](Cc3ccccc3)NC(=O)OCC3c4ccccc4-c4ccccc43)O2)C1.
What is the InChIKey of [(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
The InChIKey is MRUOLZAUNJTTKV-RYEUUQQTSA-N. The full InChI is InChI=1S/C42H43NO8/c44-31-23-33(26-47-25-30-14-5-2-6-15-30)51-42(24-31)21-11-16-32(50-42)27-48-40(45)39(22-29-12-3-1-4-13-29)43-41(46)49-28-38-36-19-9-7-17-34(36)35-18-8-10-20-37(35)38/h1-10,12-15,17-20,32-33,38-39H,11,16,21-28H2,(H,43,46)/t32-,33-,39-,42-/m0/s1.
What are the key properties of [(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate?
[(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate has a molecular weight of 689.81 g/mol, XLogP of 6.91, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S,8S)-4-oxo-2-(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 11679201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).