methyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate

C25H26O6 — CID 10320054

IUPACmethyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(CC[C@H](O)[C@H](CO)C(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C25H26O6/c1-30-24(28)21-13-11-18(19-9-5-6-10-20(19)21)12-14-23(27)22(15-26)25(29)31-16-17-7-3-2-4-8-17/h2-11,13,22-23,26-27H,12,14-16H2,1H3/t22-,23-/m0/s1
InChIKeyIZTFASSWCLVSFG-GOTSBHOMSA-N
MW422.48 g/mol
LogP3.27
Rot. Bonds9

About methyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate

methyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate (PubChem CID 10320054) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate
PubChem CID10320054
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Namemethyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate
SMILESCOC(=O)c1ccc(CC[C@H](O)[C@H](CO)C(=O)OCc2ccccc2)c2ccccc12
InChIInChI=1S/C25H26O6/c1-30-24(28)21-13-11-18(19-9-5-6-10-20(19)21)12-14-23(27)22(15-26)25(29)31-16-17-7-3-2-4-8-17/h2-11,13,22-23,26-27H,12,14-16H2,1H3/t22-,23-/m0/s1
InChIKeyIZTFASSWCLVSFG-GOTSBHOMSA-N
XLogP3.27
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]benzoate
CID 10451906
methyl 3-[[3-[3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]phenyl]methyl]benzoate
CID 10367087
methyl 4-(aminomethyl)naphthalene-1-carboxylate;hydrochloride
CID 67187321
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872
dimethyl 4-[2-[3-[(3R,4R)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]phenyl]ethyl]benzene-1,2-dicarboxylate
CID 10485371
ethyl (2S,3S)-3-hydroxy-2-(hydroxymethyl)-6-naphthalen-1-ylhexanoate
CID 11723294
2-amino-3-(hydroxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 174396702
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
4-(2-oxo-2-phenylmethoxyethyl)naphthalene-1-carboxylic acid
CID 174545200
methyl 3-[(3S,4S)-3-hydroxy-5-oxo-5-phenylmethoxy-4-(trityloxymethyl)pentyl]benzoate
CID 10258249
benzyl 2-amino-2-hydroxyacetate
CID 123342440
3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
CID 14861668

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate?
The IUPAC name of methyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate (CID 10320054) is methyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate.
What is the SMILES notation for methyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate?
The canonical SMILES for methyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate is COC(=O)c1ccc(CC[C@H](O)[C@H](CO)C(=O)OCc2ccccc2)c2ccccc12.
What is the InChIKey of methyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate?
The InChIKey is IZTFASSWCLVSFG-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H26O6/c1-30-24(28)21-13-11-18(19-9-5-6-10-20(19)21)12-14-23(27)22(15-26)25(29)31-16-17-7-3-2-4-8-17/h2-11,13,22-23,26-27H,12,14-16H2,1H3/t22-,23-/m0/s1.
What are the key properties of methyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate?
methyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate has a molecular weight of 422.48 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4S)-3-hydroxy-4-(hydroxymethyl)-5-oxo-5-phenylmethoxypentyl]naphthalene-1-carboxylate is sourced from PubChem (CID 10320054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).