(2S,3S,4aR,8aS)-2-ethenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol

C10H16O3 — CID 131105277

IUPAC(2S,3S,4aR,8aS)-2-ethenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol
SMILESC=C[C@@H]1O[C@H]2CCCO[C@@H]2C[C@@H]1O
InChIInChI=1S/C10H16O3/c1-2-8-7(11)6-10-9(13-8)4-3-5-12-10/h2,7-11H,1,3-6H2/t7-,8-,9-,10+/m0/s1
InChIKeyDEOYCJOWQNGDLQ-AATLWQCWSA-N
MW184.23 g/mol
LogP0.87
Rot. Bonds1

About (2S,3S,4aR,8aS)-2-ethenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol

(2S,3S,4aR,8aS)-2-ethenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol (PubChem CID 131105277) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (2S,3S,4aR,8aS)-2-ethenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol.

Molecular Properties

Compound Name(2S,3S,4aR,8aS)-2-ethenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol
PubChem CID131105277
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(2S,3S,4aR,8aS)-2-ethenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol
SMILESC=C[C@@H]1O[C@H]2CCCO[C@@H]2C[C@@H]1O
InChIInChI=1S/C10H16O3/c1-2-8-7(11)6-10-9(13-8)4-3-5-12-10/h2,7-11H,1,3-6H2/t7-,8-,9-,10+/m0/s1
InChIKeyDEOYCJOWQNGDLQ-AATLWQCWSA-N
XLogP0.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S,3S,4aR,8aS)-2-ethenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol?
The IUPAC name of (2S,3S,4aR,8aS)-2-ethenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol (CID 131105277) is (2S,3S,4aR,8aS)-2-ethenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol.
What is the SMILES notation for (2S,3S,4aR,8aS)-2-ethenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol?
The canonical SMILES for (2S,3S,4aR,8aS)-2-ethenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol is C=C[C@@H]1O[C@H]2CCCO[C@@H]2C[C@@H]1O.
What is the InChIKey of (2S,3S,4aR,8aS)-2-ethenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol?
The InChIKey is DEOYCJOWQNGDLQ-AATLWQCWSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-8-7(11)6-10-9(13-8)4-3-5-12-10/h2,7-11H,1,3-6H2/t7-,8-,9-,10+/m0/s1.
What are the key properties of (2S,3S,4aR,8aS)-2-ethenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol?
(2S,3S,4aR,8aS)-2-ethenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol has a molecular weight of 184.23 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aR,8aS)-2-ethenyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol is sourced from PubChem (CID 131105277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).