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

C11H18O3 — CID 11412953

IUPAC(2S,3S,4aR,8aS)-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol
SMILESC=CC[C@@H]1O[C@H]2CCCO[C@@H]2C[C@@H]1O
InChIInChI=1S/C11H18O3/c1-2-4-9-8(12)7-11-10(14-9)5-3-6-13-11/h2,8-12H,1,3-7H2/t8-,9-,10-,11+/m0/s1
InChIKeyMXNFXQHWQBBPIX-XWLWVQCSSA-N
MW198.26 g/mol
LogP1.26
Rot. Bonds2

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

(2S,3S,4aR,8aS)-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol (PubChem CID 11412953) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2S,3S,4aR,8aS)-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol.

Molecular Properties

Compound Name(2S,3S,4aR,8aS)-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol
PubChem CID11412953
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2S,3S,4aR,8aS)-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol
SMILESC=CC[C@@H]1O[C@H]2CCCO[C@@H]2C[C@@H]1O
InChIInChI=1S/C11H18O3/c1-2-4-9-8(12)7-11-10(14-9)5-3-6-13-11/h2,8-12H,1,3-7H2/t8-,9-,10-,11+/m0/s1
InChIKeyMXNFXQHWQBBPIX-XWLWVQCSSA-N
XLogP1.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S,4aR,8aS)-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aR,8aS)-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol?
The IUPAC name of (2S,3S,4aR,8aS)-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol (CID 11412953) is (2S,3S,4aR,8aS)-2-prop-2-enyl-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-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol?
The canonical SMILES for (2S,3S,4aR,8aS)-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol is C=CC[C@@H]1O[C@H]2CCCO[C@@H]2C[C@@H]1O.
What is the InChIKey of (2S,3S,4aR,8aS)-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol?
The InChIKey is MXNFXQHWQBBPIX-XWLWVQCSSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-4-9-8(12)7-11-10(14-9)5-3-6-13-11/h2,8-12H,1,3-7H2/t8-,9-,10-,11+/m0/s1.
What are the key properties of (2S,3S,4aR,8aS)-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol?
(2S,3S,4aR,8aS)-2-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol has a molecular weight of 198.26 g/mol, XLogP of 1.26, 2 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-prop-2-enyl-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-3-ol is sourced from PubChem (CID 11412953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).