(2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one

C15H18O5 — CID 16737081

IUPAC(2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one
SMILESCC(C)(O)[C@@H]1C[C@]2(O)C(=O)c3ccccc3[C@@H](O)[C@@H]2O1
InChIInChI=1S/C15H18O5/c1-14(2,18)10-7-15(19)12(17)9-6-4-3-5-8(9)11(16)13(15)20-10/h3-6,10-11,13,16,18-19H,7H2,1-2H3/t10-,11+,13-,15-/m0/s1
InChIKeyZLJJLKHHPMWSAQ-WJNVRWDZSA-N
MW278.30 g/mol
LogP0.58
Rot. Bonds1

About (2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one

(2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one (PubChem CID 16737081) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one.

Molecular Properties

Compound Name(2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one
PubChem CID16737081
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one
SMILESCC(C)(O)[C@@H]1C[C@]2(O)C(=O)c3ccccc3[C@@H](O)[C@@H]2O1
InChIInChI=1S/C15H18O5/c1-14(2,18)10-7-15(19)12(17)9-6-4-3-5-8(9)11(16)13(15)20-10/h3-6,10-11,13,16,18-19H,7H2,1-2H3/t10-,11+,13-,15-/m0/s1
InChIKeyZLJJLKHHPMWSAQ-WJNVRWDZSA-N
XLogP0.58
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one with MolForge

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Launch Full Analysis

Related Compounds

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[(3aS,4R,5S,6S,6aS,7R,8S,9R,10R,10aR,10bS)-7-[(2E,4E)-deca-2,4-dienoyl]oxy-3a,4,5,6,8,10a-hexahydroxy-5-(hydroxymethyl)-2,10-dimethyl-3-oxo-8-prop-1-en-2-yl-6,6a,7,9,10,10b-hexahydro-4H-benzo[e]azulen-9-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one?
The IUPAC name of (2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one (CID 16737081) is (2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one.
What is the SMILES notation for (2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one?
The canonical SMILES for (2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one is CC(C)(O)[C@@H]1C[C@]2(O)C(=O)c3ccccc3[C@@H](O)[C@@H]2O1.
What is the InChIKey of (2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one?
The InChIKey is ZLJJLKHHPMWSAQ-WJNVRWDZSA-N. The full InChI is InChI=1S/C15H18O5/c1-14(2,18)10-7-15(19)12(17)9-6-4-3-5-8(9)11(16)13(15)20-10/h3-6,10-11,13,16,18-19H,7H2,1-2H3/t10-,11+,13-,15-/m0/s1.
What are the key properties of (2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one?
(2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one has a molecular weight of 278.30 g/mol, XLogP of 0.58, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one is sourced from PubChem (CID 16737081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).