[(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C20H32N2O7S — CID 134377932

IUPAC[(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESCC12O[C@](C)(COC(=O)CCCCC3SC[C@@H]4NC(=O)N[C@H]34)C(C)(O)C1(O)[C@]2(C)O
InChIInChI=1S/C20H32N2O7S/c1-16(17(2,25)20(27)18(3,26)19(20,4)29-16)10-28-13(23)8-6-5-7-12-14-11(9-30-12)21-15(24)22-14/h11-12,14,25-27H,5-10H2,1-4H3,(H2,21,22,24)/t11-,12?,14-,16+,17?,18+,19?,20?/m0/s1
InChIKeyQRXCKFXQCGBAIM-ARARRJQHSA-N
MW444.55 g/mol
LogP0.05
Rot. Bonds7

About [(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

[(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 134377932) has the molecular formula C20H32N2O7S and a molecular weight of 444.55 g/mol. Its IUPAC name is [(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

Compound Name[(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
PubChem CID134377932
Molecular FormulaC20H32N2O7S
Molecular Weight444.55 g/mol
Exact Mass444.19
IUPAC Name[(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
SMILESCC12O[C@](C)(COC(=O)CCCCC3SC[C@@H]4NC(=O)N[C@H]34)C(C)(O)C1(O)[C@]2(C)O
InChIInChI=1S/C20H32N2O7S/c1-16(17(2,25)20(27)18(3,26)19(20,4)29-16)10-28-13(23)8-6-5-7-12-14-11(9-30-12)21-15(24)22-14/h11-12,14,25-27H,5-10H2,1-4H3,(H2,21,22,24)/t11-,12?,14-,16+,17?,18+,19?,20?/m0/s1
InChIKeyQRXCKFXQCGBAIM-ARARRJQHSA-N
XLogP0.05
TPSA137.35 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6-pentamethyl-6-(phosphonooxymethyl)oxan-2-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87546869
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
[(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 146406457
phosphanyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87266969
6-aminohexyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87676493
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
tert-butyl 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
CID 140917501
tert-butyl 6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]hexanoate
CID 158605835
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyloxymethyl]-5-acetamido-4-hydroxy-3,3,4,5,6-pentamethyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 140551178
5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanethioic S-acid
CID 163985031

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The IUPAC name of [(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 134377932) is [(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.
What is the SMILES notation for [(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The canonical SMILES for [(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is CC12O[C@](C)(COC(=O)CCCCC3SC[C@@H]4NC(=O)N[C@H]34)C(C)(O)C1(O)[C@]2(C)O.
What is the InChIKey of [(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
The InChIKey is QRXCKFXQCGBAIM-ARARRJQHSA-N. The full InChI is InChI=1S/C20H32N2O7S/c1-16(17(2,25)20(27)18(3,26)19(20,4)29-16)10-28-13(23)8-6-5-7-12-14-11(9-30-12)21-15(24)22-14/h11-12,14,25-27H,5-10H2,1-4H3,(H2,21,22,24)/t11-,12?,14-,16+,17?,18+,19?,20?/m0/s1.
What are the key properties of [(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?
[(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 444.55 g/mol, XLogP of 0.05, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-4,5,6-trihydroxy-1,3,4,6-tetramethyl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 134377932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).