1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

C38H49NO6 — CID 140529910

IUPAC1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCCCCCCCCCC(O)CCCCc1c(O)cc2c(c1N)C1(OC(=O)c3ccccc31)c1ccc(O)cc1O2
InChIInChI=1S/C38H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-17-26(40)18-13-14-20-29-32(42)25-34-35(36(29)39)38(31-23-22-27(41)24-33(31)44-34)30-21-16-15-19-28(30)37(43)45-38/h15-16,19,21-26,40-42H,2-14,17-18,20,39H2,1H3
InChIKeyCPGKZYSUVSNFTD-UHFFFAOYSA-N
MW615.81 g/mol
LogP9.02
Rot. Bonds17

About 1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one

1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one (PubChem CID 140529910) has the molecular formula C38H49NO6 and a molecular weight of 615.81 g/mol. Its IUPAC name is 1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one.

Molecular Properties

Compound Name1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
PubChem CID140529910
Molecular FormulaC38H49NO6
Molecular Weight615.81 g/mol
Exact Mass615.36
IUPAC Name1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one
SMILESCCCCCCCCCCCCCC(O)CCCCc1c(O)cc2c(c1N)C1(OC(=O)c3ccccc31)c1ccc(O)cc1O2
InChIInChI=1S/C38H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-17-26(40)18-13-14-20-29-32(42)25-34-35(36(29)39)38(31-23-22-27(41)24-33(31)44-34)30-21-16-15-19-28(30)37(43)45-38/h15-16,19,21-26,40-42H,2-14,17-18,20,39H2,1H3
InChIKeyCPGKZYSUVSNFTD-UHFFFAOYSA-N
XLogP9.02
TPSA122.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.81
LogP ≤ 59.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
3,3-bis(4-hydroxy-2-nonylphenyl)-2-benzofuran-1-one
CID 139627166
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
sodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol;hydride
CID 175533354
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;2-phenylethylbenzene
CID 68989148
N-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)hexanamide
CID 177336949
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084

Frequently Asked Questions

What is the IUPAC name of 1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The IUPAC name of 1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one (CID 140529910) is 1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one.
What is the SMILES notation for 1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The canonical SMILES for 1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one is CCCCCCCCCCCCCC(O)CCCCc1c(O)cc2c(c1N)C1(OC(=O)c3ccccc31)c1ccc(O)cc1O2.
What is the InChIKey of 1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
The InChIKey is CPGKZYSUVSNFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-17-26(40)18-13-14-20-29-32(42)25-34-35(36(29)39)38(31-23-22-27(41)24-33(31)44-34)30-21-16-15-19-28(30)37(43)45-38/h15-16,19,21-26,40-42H,2-14,17-18,20,39H2,1H3.
What are the key properties of 1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one?
1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one has a molecular weight of 615.81 g/mol, XLogP of 9.02, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-amino-3',6'-dihydroxy-2'-(5-hydroxyoctadecyl)spiro[2-benzofuran-3,9'-xanthene]-1-one is sourced from PubChem (CID 140529910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).