(4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran

C11H16O2 — CID 14945367

IUPAC(4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran
SMILESC1=CC[C@H]2O[C@@H]3OCCC[C@@H]3[C@@H]2C1
InChIInChI=1S/C11H16O2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h1-2,8-11H,3-7H2/t8-,9+,10+,11-/m0/s1
InChIKeyUHUDSYNIHIWUGK-ZDCRXTMVSA-N
MW180.25 g/mol
LogP2.10
Rot. Bonds

About (4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran

(4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran (PubChem CID 14945367) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran.

Molecular Properties

Compound Name(4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran
PubChem CID14945367
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran
SMILESC1=CC[C@H]2O[C@@H]3OCCC[C@@H]3[C@@H]2C1
InChIInChI=1S/C11H16O2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h1-2,8-11H,3-7H2/t8-,9+,10+,11-/m0/s1
InChIKeyUHUDSYNIHIWUGK-ZDCRXTMVSA-N
XLogP2.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran with MolForge

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Related Compounds

(4aR,4bS,8aR,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran
CID 14945365
(4aR,4bR,8aS,9aS)-7-iodo-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran
CID 14945366
(4aR,4bR,8aS,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran
CID 14945368
(3aS,7aR)-3-pent-4-enyl-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran
CID 101797174
(3aR,7aS)-2-cyclohexyloxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran
CID 135037149
(4aR,4bS,8aS,9aS)-7-iodo-5-methyl-5-(4-methylpent-3-enyl)-2,3,4,4a,4b,8,8a,9a-octahydropyrano[2,3-b][1]benzofuran
CID 101063730
tributyl-[(1R,4S,7S,10R,12S,13R,14S)-12-methyl-2,9,11-trioxatetracyclo[5.5.2.04,13.010,14]tetradec-5-en-4-yl]stannane
CID 10720099
(1S,4S,7R,11R)-3,9-dimethoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-5-ene
CID 11031146
2-Butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran
CID 11127196
(1S,6S,10R,12S,17R)-8-iodo-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene
CID 11405712
(1S,6S,10R,12S,17R)-11,13-dioxatetracyclo[8.7.0.01,6.012,17]heptadec-7-ene
CID 11458977
(3aS,7aR)-2-butoxy-2,3,3a,6,7,7a-hexahydro-1-benzofuran
CID 12969311

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran?
The IUPAC name of (4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran (CID 14945367) is (4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran.
What is the SMILES notation for (4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran?
The canonical SMILES for (4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran is C1=CC[C@H]2O[C@@H]3OCCC[C@@H]3[C@@H]2C1.
What is the InChIKey of (4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran?
The InChIKey is UHUDSYNIHIWUGK-ZDCRXTMVSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h1-2,8-11H,3-7H2/t8-,9+,10+,11-/m0/s1.
What are the key properties of (4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran?
(4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran has a molecular weight of 180.25 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,8aR,9aS)-3,4,4a,4b,5,8,8a,9a-octahydro-2H-pyrano[2,3-b][1]benzofuran is sourced from PubChem (CID 14945367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).