(2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one

C16H24O5 — CID 156582513

IUPAC(2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one
SMILESCCCCCC[C@@H]1O[C@@H]2C3=C(CC[C@@H](O)C3=O)O[C@@H]2[C@@H]1O
InChIInChI=1S/C16H24O5/c1-2-3-4-5-6-11-14(19)16-15(21-11)12-10(20-16)8-7-9(17)13(12)18/h9,11,14-17,19H,2-8H2,1H3/t9-,11+,14-,15-,16-/m1/s1
InChIKeyPDGBDTHQTORUCD-XDDVRUDJSA-N
MW296.36 g/mol
LogP1.46
Rot. Bonds5

About (2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one

(2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one (PubChem CID 156582513) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is (2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one.

Molecular Properties

Compound Name(2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one
PubChem CID156582513
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name(2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one
SMILESCCCCCC[C@@H]1O[C@@H]2C3=C(CC[C@@H](O)C3=O)O[C@@H]2[C@@H]1O
InChIInChI=1S/C16H24O5/c1-2-3-4-5-6-11-14(19)16-15(21-11)12-10(20-16)8-7-9(17)13(12)18/h9,11,14-17,19H,2-8H2,1H3/t9-,11+,14-,15-,16-/m1/s1
InChIKeyPDGBDTHQTORUCD-XDDVRUDJSA-N
XLogP1.46
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one?
The IUPAC name of (2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one (CID 156582513) is (2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one.
What is the SMILES notation for (2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one?
The canonical SMILES for (2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one is CCCCCC[C@@H]1O[C@@H]2C3=C(CC[C@@H](O)C3=O)O[C@@H]2[C@@H]1O.
What is the InChIKey of (2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one?
The InChIKey is PDGBDTHQTORUCD-XDDVRUDJSA-N. The full InChI is InChI=1S/C16H24O5/c1-2-3-4-5-6-11-14(19)16-15(21-11)12-10(20-16)8-7-9(17)13(12)18/h9,11,14-17,19H,2-8H2,1H3/t9-,11+,14-,15-,16-/m1/s1.
What are the key properties of (2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one?
(2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one has a molecular weight of 296.36 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,7R,8bR)-2-hexyl-3,7-dihydroxy-3,3a,5,6,7,8b-hexahydro-2H-furo[3,2-b][1]benzofuran-8-one is sourced from PubChem (CID 156582513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).