(1R,4S,5R,6S,7S)-1-[(1S)-1-hydroxybutyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol

C12H20O6 — CID 124822533

IUPAC(1R,4S,5R,6S,7S)-1-[(1S)-1-hydroxybutyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol
SMILESCCC[C@H](O)[C@@H]1OCC2=C1[C@H](O)[C@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C12H20O6/c1-2-3-6(13)12-7-5(4-18-12)8(14)10(16)11(17)9(7)15/h6,8-17H,2-4H2,1H3/t6-,8-,9-,10+,11-,12-/m0/s1
InChIKeyTWDKEWYUAIMHMA-FSRYBXGGSA-N
MW260.29 g/mol
LogP-1.70
Rot. Bonds3

About (1R,4S,5R,6S,7S)-1-[(1S)-1-hydroxybutyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol

(1R,4S,5R,6S,7S)-1-[(1S)-1-hydroxybutyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol (PubChem CID 124822533) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (1R,4S,5R,6S,7S)-1-[(1S)-1-hydroxybutyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol.

Molecular Properties

Compound Name(1R,4S,5R,6S,7S)-1-[(1S)-1-hydroxybutyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol
PubChem CID124822533
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(1R,4S,5R,6S,7S)-1-[(1S)-1-hydroxybutyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol
SMILESCCC[C@H](O)[C@@H]1OCC2=C1[C@H](O)[C@H](O)[C@H](O)[C@H]2O
InChIInChI=1S/C12H20O6/c1-2-3-6(13)12-7-5(4-18-12)8(14)10(16)11(17)9(7)15/h6,8-17H,2-4H2,1H3/t6-,8-,9-,10+,11-,12-/m0/s1
InChIKeyTWDKEWYUAIMHMA-FSRYBXGGSA-N
XLogP-1.70
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,6S,7S)-1-[(1S)-1-hydroxybutyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol?
The IUPAC name of (1R,4S,5R,6S,7S)-1-[(1S)-1-hydroxybutyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol (CID 124822533) is (1R,4S,5R,6S,7S)-1-[(1S)-1-hydroxybutyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol.
What is the SMILES notation for (1R,4S,5R,6S,7S)-1-[(1S)-1-hydroxybutyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol?
The canonical SMILES for (1R,4S,5R,6S,7S)-1-[(1S)-1-hydroxybutyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol is CCC[C@H](O)[C@@H]1OCC2=C1[C@H](O)[C@H](O)[C@H](O)[C@H]2O.
What is the InChIKey of (1R,4S,5R,6S,7S)-1-[(1S)-1-hydroxybutyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol?
The InChIKey is TWDKEWYUAIMHMA-FSRYBXGGSA-N. The full InChI is InChI=1S/C12H20O6/c1-2-3-6(13)12-7-5(4-18-12)8(14)10(16)11(17)9(7)15/h6,8-17H,2-4H2,1H3/t6-,8-,9-,10+,11-,12-/m0/s1.
What are the key properties of (1R,4S,5R,6S,7S)-1-[(1S)-1-hydroxybutyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol?
(1R,4S,5R,6S,7S)-1-[(1S)-1-hydroxybutyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol has a molecular weight of 260.29 g/mol, XLogP of -1.70, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,6S,7S)-1-[(1S)-1-hydroxybutyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol is sourced from PubChem (CID 124822533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).