3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

C34H40O5 — CID 102394109

IUPAC3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCCc1cc2c(cc1O)Oc1cc(OCC)c(CCCCCC)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C34H40O5/c1-4-7-9-11-15-23-19-27-31(21-29(23)35)38-32-22-30(37-6-3)24(16-12-10-8-5-2)20-28(32)34(27)26-18-14-13-17-25(26)33(36)39-34/h13-14,17-22,35H,4-12,15-16H2,1-3H3
InChIKeyHRROEQCJPQUVDQ-UHFFFAOYSA-N
MW528.69 g/mol
LogP8.60
Rot. Bonds12

About 3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one

3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 102394109) has the molecular formula C34H40O5 and a molecular weight of 528.69 g/mol. Its IUPAC name is 3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID102394109
Molecular FormulaC34H40O5
Molecular Weight528.69 g/mol
Exact Mass528.29
IUPAC Name3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCCc1cc2c(cc1O)Oc1cc(OCC)c(CCCCCC)cc1C21OC(=O)c2ccccc21
InChIInChI=1S/C34H40O5/c1-4-7-9-11-15-23-19-27-31(21-29(23)35)38-32-22-30(37-6-3)24(16-12-10-8-5-2)20-28(32)34(27)26-18-14-13-17-25(26)33(36)39-34/h13-14,17-22,35H,4-12,15-16H2,1-3H3
InChIKeyHRROEQCJPQUVDQ-UHFFFAOYSA-N
XLogP8.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3',6'-dihydroxy-2',7'-dipropylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 69249791
3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one
CID 139627166
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
2',7'-dibutyl-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58544334
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
(3-oxo-6'-pentoxycarbonyloxyspiro[2-benzofuran-1,9'-xanthene]-3'-yl) pentyl carbonate
CID 171749794
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
sodium 2-[[7'-[[bis(carboxymethyl)amino]methyl]-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-2'-yl]methyl-(carboxymethyl)amino]acetate
CID 44630172
1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 140529910
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354
2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylic acid;2',7'-bis(3-carboxypropyl)-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
CID 71312236
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018

Frequently Asked Questions

What is the IUPAC name of 3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one (CID 102394109) is 3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCCc1cc2c(cc1O)Oc1cc(OCC)c(CCCCCC)cc1C21OC(=O)c2ccccc21.
What is the InChIKey of 3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is HRROEQCJPQUVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O5/c1-4-7-9-11-15-23-19-27-31(21-29(23)35)38-32-22-30(37-6-3)24(16-12-10-8-5-2)20-28(32)34(27)26-18-14-13-17-25(26)33(36)39-34/h13-14,17-22,35H,4-12,15-16H2,1-3H3.
What are the key properties of 3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one?
3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 528.69 g/mol, XLogP of 8.60, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-ethoxy-2',7'-dihexyl-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 102394109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).