(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate

C32H32O9 — CID 171749794

IUPAC(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
SMILESCCCCCOC(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)OCCCCC)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C32H32O9/c1-3-5-9-17-36-30(34)38-21-13-15-25-27(19-21)40-28-20-22(39-31(35)37-18-10-6-4-2)14-16-26(28)32(25)24-12-8-7-11-23(24)29(33)41-32/h7-8,11-16,19-20H,3-6,9-10,17-18H2,1-2H3
InChIKeyNQYIZYVXMQKJLY-UHFFFAOYSA-N
MW560.60 g/mol
LogP7.67
Rot. Bonds10

About (3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate

(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate (PubChem CID 171749794) has the molecular formula C32H32O9 and a molecular weight of 560.60 g/mol. Its IUPAC name is (3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate.

Molecular Properties

Compound Name(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
PubChem CID171749794
Molecular FormulaC32H32O9
Molecular Weight560.60 g/mol
Exact Mass560.20
IUPAC Name(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
SMILESCCCCCOC(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)OCCCCC)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C32H32O9/c1-3-5-9-17-36-30(34)38-21-13-15-25-27(19-21)40-28-20-22(39-31(35)37-18-10-6-4-2)14-16-26(28)32(25)24-12-8-7-11-23(24)29(33)41-32/h7-8,11-16,19-20H,3-6,9-10,17-18H2,1-2H3
InChIKeyNQYIZYVXMQKJLY-UHFFFAOYSA-N
XLogP7.67
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate
CID 89432471
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068
3'-ethenyl-7'-hexoxy-2'-[(E)-2-hexoxyprop-1-enyl]spiro[2-benzofuran-3,4'-chromene]-1-one
CID 134269242
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
3',6'-dichlorospiro[2-benzofuran-3,9'-xanthene]-1-one;3',6'-dihexoxyspiro[2-benzofuran-3,9'-xanthene]-1-one;fluoroethene;1-fluoropropa-1,2-diene;bis(yttrium)
CID 157469902
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 101336735
(6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) (benzyldisulfanyl)formate
CID 157215631
3'-(hydroxymethyl)-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58299391
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3'-methyl-6'-(2-methylpropoxy)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 159193234

Frequently Asked Questions

What is the IUPAC name of (3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate?
The IUPAC name of (3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate (CID 171749794) is (3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate.
What is the SMILES notation for (3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate?
The canonical SMILES for (3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate is CCCCCOC(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)OCCCCC)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of (3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate?
The InChIKey is NQYIZYVXMQKJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O9/c1-3-5-9-17-36-30(34)38-21-13-15-25-27(19-21)40-28-20-22(39-31(35)37-18-10-6-4-2)14-16-26(28)32(25)24-12-8-7-11-23(24)29(33)41-32/h7-8,11-16,19-20H,3-6,9-10,17-18H2,1-2H3.
What are the key properties of (3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate?
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate has a molecular weight of 560.60 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate is sourced from PubChem (CID 171749794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).