tert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate

C18H27NO5 — CID 143938658

IUPACtert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCO)N1C(O)c2ccccc2C1O
InChIInChI=1S/C18H27NO5/c1-18(2,3)24-17(23)14(10-6-7-11-20)19-15(21)12-8-4-5-9-13(12)16(19)22/h4-5,8-9,14-16,20-22H,6-7,10-11H2,1-3H3/t14-,15?,16?/m0/s1
InChIKeyCYIUSMMCVSOBJE-FHERZECASA-N
MW337.42 g/mol
LogP1.86
Rot. Bonds6

About tert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate

tert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate (PubChem CID 143938658) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate
PubChem CID143938658
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Nametert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCCCO)N1C(O)c2ccccc2C1O
InChIInChI=1S/C18H27NO5/c1-18(2,3)24-17(23)14(10-6-7-11-20)19-15(21)12-8-4-5-9-13(12)16(19)22/h4-5,8-9,14-16,20-22H,6-7,10-11H2,1-3H3/t14-,15?,16?/m0/s1
InChIKeyCYIUSMMCVSOBJE-FHERZECASA-N
XLogP1.86
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate?
The IUPAC name of tert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate (CID 143938658) is tert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate.
What is the SMILES notation for tert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate?
The canonical SMILES for tert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate is CC(C)(C)OC(=O)[C@H](CCCCO)N1C(O)c2ccccc2C1O.
What is the InChIKey of tert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate?
The InChIKey is CYIUSMMCVSOBJE-FHERZECASA-N. The full InChI is InChI=1S/C18H27NO5/c1-18(2,3)24-17(23)14(10-6-7-11-20)19-15(21)12-8-4-5-9-13(12)16(19)22/h4-5,8-9,14-16,20-22H,6-7,10-11H2,1-3H3/t14-,15?,16?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate?
tert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate has a molecular weight of 337.42 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-6-hydroxyhexanoate is sourced from PubChem (CID 143938658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).