(2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate

C22H28O3P+ — CID 101228382

IUPAC(2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate
SMILESCC(=O)OC1C=CCC2C[P+]3(C(c4ccccc4)=C3C(C)(C)C)C(O)C21
InChIInChI=1S/C22H28O3P/c1-14(23)25-17-12-8-11-16-13-26(21(24)18(16)17)19(20(26)22(2,3)4)15-9-6-5-7-10-15/h5-10,12,16-18,21,24H,11,13H2,1-4H3/q+1
InChIKeyANSSQMDCNGCHCD-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.89
Rot. Bonds2

About (2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate

(2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate (PubChem CID 101228382) has the molecular formula C22H28O3P+ and a molecular weight of 371.44 g/mol. Its IUPAC name is (2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate.

Molecular Properties

Compound Name(2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate
PubChem CID101228382
Molecular FormulaC22H28O3P+
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name(2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate
SMILESCC(=O)OC1C=CCC2C[P+]3(C(c4ccccc4)=C3C(C)(C)C)C(O)C21
InChIInChI=1S/C22H28O3P/c1-14(23)25-17-12-8-11-16-13-26(21(24)18(16)17)19(20(26)22(2,3)4)15-9-6-5-7-10-15/h5-10,12,16-18,21,24H,11,13H2,1-4H3/q+1
InChIKeyANSSQMDCNGCHCD-UHFFFAOYSA-N
XLogP4.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate with MolForge

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Related Compounds

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[(1R,4aS,9R,9aR)-8,9-dihydroxy-10-oxo-4,4a,9,9a-tetrahydro-1H-anthracen-1-yl] acetate
CID 135045998
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[(1R,2S)-2-(phenylmethoxymethyl)cyclopent-3-en-1-yl] acetate
CID 134852857
[(3aS,4R,7aS)-2-benzyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl] acetate
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CID 15712219
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CID 11396973
[(1R,6R)-6-acetyloxycyclohexa-2,4-dien-1-yl] acetate
CID 12651509
benzoic acid;tert-butyl acetate
CID 143820890
[(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate
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Frequently Asked Questions

What is the IUPAC name of (2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate?
The IUPAC name of (2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate (CID 101228382) is (2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate.
What is the SMILES notation for (2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate?
The canonical SMILES for (2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate is CC(=O)OC1C=CCC2C[P+]3(C(c4ccccc4)=C3C(C)(C)C)C(O)C21.
What is the InChIKey of (2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate?
The InChIKey is ANSSQMDCNGCHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3P/c1-14(23)25-17-12-8-11-16-13-26(21(24)18(16)17)19(20(26)22(2,3)4)15-9-6-5-7-10-15/h5-10,12,16-18,21,24H,11,13H2,1-4H3/q+1.
What are the key properties of (2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate?
(2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate has a molecular weight of 371.44 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'-tert-butyl-3-hydroxy-3'-phenylspiro[1,3,3a,4,7,7a-hexahydroisophosphindol-2-ium-2,1'-phosphiren-1-ium]-4-yl) acetate is sourced from PubChem (CID 101228382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).