benzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate

C33H29NO6 — CID 15883724

IUPACbenzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)c2ccccc2C12c1ccc(O)cc1Oc1cc(O)ccc12)OCc1ccccc1
InChIInChI=1S/C33H29NO6/c35-23-14-16-27-29(19-23)40-30-20-24(36)15-17-28(30)33(27)26-12-7-6-11-25(26)32(38)34(33)18-8-2-5-13-31(37)39-21-22-9-3-1-4-10-22/h1,3-4,6-7,9-12,14-17,19-20,35-36H,2,5,8,13,18,21H2
InChIKeyNFBPTBSUTZACNF-UHFFFAOYSA-N
MW535.60 g/mol
LogP6.26
Rot. Bonds8

About benzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate

benzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate (PubChem CID 15883724) has the molecular formula C33H29NO6 and a molecular weight of 535.60 g/mol. Its IUPAC name is benzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate.

Molecular Properties

Compound Namebenzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate
PubChem CID15883724
Molecular FormulaC33H29NO6
Molecular Weight535.60 g/mol
Exact Mass535.20
IUPAC Namebenzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate
SMILESO=C(CCCCCN1C(=O)c2ccccc2C12c1ccc(O)cc1Oc1cc(O)ccc12)OCc1ccccc1
InChIInChI=1S/C33H29NO6/c35-23-14-16-27-29(19-23)40-30-20-24(36)15-17-28(30)33(27)26-12-7-6-11-25(26)32(38)34(33)18-8-2-5-13-31(37)39-21-22-9-3-1-4-10-22/h1,3-4,6-7,9-12,14-17,19-20,35-36H,2,5,8,13,18,21H2
InChIKeyNFBPTBSUTZACNF-UHFFFAOYSA-N
XLogP6.26
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3',6'-dihydroxyspiro[isoindole-3,9'-xanthene]-1-one
CID 44723599
methyl 2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)acetate
CID 10982310
2-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)oxyacetic acid
CID 11825647
4-[3',6'-bis(ethylamino)-2',7'-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-yl]butanoic acid
CID 139064581
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
benzyl 18-(2,5-dioxopyrrolidin-1-yl)octadecanoate
CID 135350418
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
amino dihydrogen phosphite;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174660209
2-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
CID 71813135
3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one
CID 42612740

Frequently Asked Questions

What is the IUPAC name of benzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate?
The IUPAC name of benzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate (CID 15883724) is benzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate.
What is the SMILES notation for benzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate?
The canonical SMILES for benzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate is O=C(CCCCCN1C(=O)c2ccccc2C12c1ccc(O)cc1Oc1cc(O)ccc12)OCc1ccccc1.
What is the InChIKey of benzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate?
The InChIKey is NFBPTBSUTZACNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO6/c35-23-14-16-27-29(19-23)40-30-20-24(36)15-17-28(30)33(27)26-12-7-6-11-25(26)32(38)34(33)18-8-2-5-13-31(37)39-21-22-9-3-1-4-10-22/h1,3-4,6-7,9-12,14-17,19-20,35-36H,2,5,8,13,18,21H2.
What are the key properties of benzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate?
benzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate has a molecular weight of 535.60 g/mol, XLogP of 6.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(3',6'-dihydroxy-3-oxospiro[isoindole-1,9'-xanthene]-2-yl)hexanoate is sourced from PubChem (CID 15883724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).