(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C30H26N2O7S — CID 22862103

IUPAC(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESO=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)Oc2ccc3c(c2)Oc2cc(O)ccc2C32OC(=O)c3ccccc32)N1
InChIInChI=1S/C30H26N2O7S/c33-16-9-11-20-23(13-16)38-24-14-17(10-12-21(24)30(20)19-6-2-1-5-18(19)28(35)39-30)37-26(34)8-4-3-7-25-27-22(15-40-25)31-29(36)32-27/h1-2,5-6,9-14,22,25,27,33H,3-4,7-8,15H2,(H2,31,32,36)/t22-,25-,27-,30?/m0/s1
InChIKeyOBKPWNVPXDFDIJ-PPEGJCQSSA-N
MW558.61 g/mol
LogP4.59
Rot. Bonds6

About (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 22862103) has the molecular formula C30H26N2O7S and a molecular weight of 558.61 g/mol. Its IUPAC name is (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

Compound Name(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
PubChem CID22862103
Molecular FormulaC30H26N2O7S
Molecular Weight558.61 g/mol
Exact Mass558.15
IUPAC Name(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESO=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)Oc2ccc3c(c2)Oc2cc(O)ccc2C32OC(=O)c3ccccc32)N1
InChIInChI=1S/C30H26N2O7S/c33-16-9-11-20-23(13-16)38-24-14-17(10-12-21(24)30(20)19-6-2-1-5-18(19)28(35)39-30)37-26(34)8-4-3-7-25-27-22(15-40-25)31-29(36)32-27/h1-2,5-6,9-14,22,25,27,33H,3-4,7-8,15H2,(H2,31,32,36)/t22-,25-,27-,30?/m0/s1
InChIKeyOBKPWNVPXDFDIJ-PPEGJCQSSA-N
XLogP4.59
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
3'-hydroxy-6'-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 70182845
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
tritylsulfanyl 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 140802201
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
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
(2,5-dihydroxypyrrol-1-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 54153931
(6'-acetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) acetate;pyrrole-2,5-dione
CID 67127068

Frequently Asked Questions

What is the IUPAC name of (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The IUPAC name of (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 22862103) is (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.
What is the SMILES notation for (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The canonical SMILES for (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is O=C1N[C@H]2[C@H](CS[C@H]2CCCCC(=O)Oc2ccc3c(c2)Oc2cc(O)ccc2C32OC(=O)c3ccccc32)N1.
What is the InChIKey of (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The InChIKey is OBKPWNVPXDFDIJ-PPEGJCQSSA-N. The full InChI is InChI=1S/C30H26N2O7S/c33-16-9-11-20-23(13-16)38-24-14-17(10-12-21(24)30(20)19-6-2-1-5-18(19)28(35)39-30)37-26(34)8-4-3-7-25-27-22(15-40-25)31-29(36)32-27/h1-2,5-6,9-14,22,25,27,33H,3-4,7-8,15H2,(H2,31,32,36)/t22-,25-,27-,30?/m0/s1.
What are the key properties of (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 558.61 g/mol, XLogP of 4.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 22862103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).