(3aS,6S)-3-methoxy-3,4,5,6-tetrahydro-1H-2-benzofuran-3a,6-diol

C9H14O4 — CID 101044257

IUPAC(3aS,6S)-3-methoxy-3,4,5,6-tetrahydro-1H-2-benzofuran-3a,6-diol
SMILESCOC1OCC2=C[C@@H](O)CC[C@]21O
InChIInChI=1S/C9H14O4/c1-12-8-9(11)3-2-7(10)4-6(9)5-13-8/h4,7-8,10-11H,2-3,5H2,1H3/t7-,8?,9-/m0/s1
InChIKeyNNLPDAIYRIHFPE-SMOXQLQSSA-N
MW186.21 g/mol
LogP-0.20
Rot. Bonds1

About (3aS,6S)-3-methoxy-3,4,5,6-tetrahydro-1H-2-benzofuran-3a,6-diol

(3aS,6S)-3-methoxy-3,4,5,6-tetrahydro-1H-2-benzofuran-3a,6-diol (PubChem CID 101044257) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (3aS,6S)-3-methoxy-3,4,5,6-tetrahydro-1H-2-benzofuran-3a,6-diol.

Molecular Properties

Compound Name(3aS,6S)-3-methoxy-3,4,5,6-tetrahydro-1H-2-benzofuran-3a,6-diol
PubChem CID101044257
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(3aS,6S)-3-methoxy-3,4,5,6-tetrahydro-1H-2-benzofuran-3a,6-diol
SMILESCOC1OCC2=C[C@@H](O)CC[C@]21O
InChIInChI=1S/C9H14O4/c1-12-8-9(11)3-2-7(10)4-6(9)5-13-8/h4,7-8,10-11H,2-3,5H2,1H3/t7-,8?,9-/m0/s1
InChIKeyNNLPDAIYRIHFPE-SMOXQLQSSA-N
XLogP-0.20
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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(1R,3R,4R,5S,6S,7R)-3-methoxy-2-oxabicyclo[2.2.2]octane-4,5,6,7-tetrol
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(7-hydroxy-2,3,4,5,6,7-hexahydro-1H-naphthalen-4a-yl)methyl acetate
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4a-(hydroxymethyl)-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
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(1R,5S)-4-methylidene-2-oxabicyclo[3.2.0]heptan-5-ol
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(8R,9R,10R,13S,14S)-17-chloro-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,7,17-triol
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1-(furan-3-yl)-2-methoxycyclohexan-1-ol
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(3R,10R,13S)-10,13-dimethyl-17-methylidene-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
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Frequently Asked Questions

What is the IUPAC name of (3aS,6S)-3-methoxy-3,4,5,6-tetrahydro-1H-2-benzofuran-3a,6-diol?
The IUPAC name of (3aS,6S)-3-methoxy-3,4,5,6-tetrahydro-1H-2-benzofuran-3a,6-diol (CID 101044257) is (3aS,6S)-3-methoxy-3,4,5,6-tetrahydro-1H-2-benzofuran-3a,6-diol.
What is the SMILES notation for (3aS,6S)-3-methoxy-3,4,5,6-tetrahydro-1H-2-benzofuran-3a,6-diol?
The canonical SMILES for (3aS,6S)-3-methoxy-3,4,5,6-tetrahydro-1H-2-benzofuran-3a,6-diol is COC1OCC2=C[C@@H](O)CC[C@]21O.
What is the InChIKey of (3aS,6S)-3-methoxy-3,4,5,6-tetrahydro-1H-2-benzofuran-3a,6-diol?
The InChIKey is NNLPDAIYRIHFPE-SMOXQLQSSA-N. The full InChI is InChI=1S/C9H14O4/c1-12-8-9(11)3-2-7(10)4-6(9)5-13-8/h4,7-8,10-11H,2-3,5H2,1H3/t7-,8?,9-/m0/s1.
What are the key properties of (3aS,6S)-3-methoxy-3,4,5,6-tetrahydro-1H-2-benzofuran-3a,6-diol?
(3aS,6S)-3-methoxy-3,4,5,6-tetrahydro-1H-2-benzofuran-3a,6-diol has a molecular weight of 186.21 g/mol, XLogP of -0.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S)-3-methoxy-3,4,5,6-tetrahydro-1H-2-benzofuran-3a,6-diol is sourced from PubChem (CID 101044257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).