[6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

C37H42N2O8S — CID 10056995

IUPAC[6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2cc(NC(=S)NCCCCCCO)ccc21
InChIInChI=1S/C37H42N2O8S/c1-35(2,3)32(42)44-23-12-15-27-29(20-23)46-30-21-24(45-33(43)36(4,5)6)13-16-28(30)37(27)26-14-11-22(19-25(26)31(41)47-37)39-34(48)38-17-9-7-8-10-18-40/h11-16,19-21,40H,7-10,17-18H2,1-6H3,(H2,38,39,48)
InChIKeyFSGIOHRFZRPTMC-UHFFFAOYSA-N
MW674.82 g/mol
LogP7.00
Rot. Bonds9

About [6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

[6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (PubChem CID 10056995) has the molecular formula C37H42N2O8S and a molecular weight of 674.82 g/mol. Its IUPAC name is [6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
PubChem CID10056995
Molecular FormulaC37H42N2O8S
Molecular Weight674.82 g/mol
Exact Mass674.27
IUPAC Name[6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2cc(NC(=S)NCCCCCCO)ccc21
InChIInChI=1S/C37H42N2O8S/c1-35(2,3)32(42)44-23-12-15-27-29(20-23)46-30-21-24(45-33(43)36(4,5)6)13-16-28(30)37(27)26-14-11-22(19-25(26)31(41)47-37)39-34(48)38-17-9-7-8-10-18-40/h11-16,19-21,40H,7-10,17-18H2,1-6H3,(H2,38,39,48)
InChIKeyFSGIOHRFZRPTMC-UHFFFAOYSA-N
XLogP7.00
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.82
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[6'-(2,2-dimethylpropanoyloxy)-5-[(2-iodoacetyl)amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 122448957
[6'-(2,2-dimethylpropanoyloxy)-6-[6-hydroxyhexoxy-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 59205880
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-[9-(2-octylcyclopropyl)nonyl]thiourea
CID 3037688
N-[2-[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]buta-2,3-dienamide
CID 126502563
N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethanethioamide
CID 21279228
[6'-(2,2-dimethylpropanoyloxy)-5-[[6-[4-(hydroxymethyl)-4-[tris(4-methoxyphenyl)methoxymethyl]piperidin-1-yl]-6-oxohexyl]carbamoyl]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 140837446
[6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
CID 10328246
1-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(3,5-dimethylphenyl)thiourea
CID 11813225
naphthalen-1-yl N-[6-[[(3'-hydroxy-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]methylamino]oxyhexyl]carbamate
CID 135252952
3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid
CID 54515553
N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]-4-[5-(2-hydroxyethoxy)-4,5-dihydropyridazin-3-yl]benzamide
CID 162407740
2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)acetic acid
CID 91060599

Frequently Asked Questions

What is the IUPAC name of [6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The IUPAC name of [6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (CID 10056995) is [6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2cc(NC(=S)NCCCCCCO)ccc21.
What is the InChIKey of [6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The InChIKey is FSGIOHRFZRPTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O8S/c1-35(2,3)32(42)44-23-12-15-27-29(20-23)46-30-21-24(45-33(43)36(4,5)6)13-16-28(30)37(27)26-14-11-22(19-25(26)31(41)47-37)39-34(48)38-17-9-7-8-10-18-40/h11-16,19-21,40H,7-10,17-18H2,1-6H3,(H2,38,39,48).
What are the key properties of [6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
[6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate has a molecular weight of 674.82 g/mol, XLogP of 7.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6'-(2,2-dimethylpropanoyloxy)-5-(6-hydroxyhexylcarbamothioylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 10056995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).