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

C11H16O3 — CID 11389971

IUPAC(2S,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
SMILESC=CC[C@@H]1O[C@H]2CCCO[C@@H]2CC1=O
InChIInChI=1S/C11H16O3/c1-2-4-9-8(12)7-11-10(14-9)5-3-6-13-11/h2,9-11H,1,3-7H2/t9-,10-,11+/m0/s1
InChIKeyZEKGTIZQWMGUHR-GARJFASQSA-N
MW196.25 g/mol
LogP1.47
Rot. Bonds2

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

(2S,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one (PubChem CID 11389971) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2S,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one.

Molecular Properties

Compound Name(2S,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
PubChem CID11389971
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2S,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
SMILESC=CC[C@@H]1O[C@H]2CCCO[C@@H]2CC1=O
InChIInChI=1S/C11H16O3/c1-2-4-9-8(12)7-11-10(14-9)5-3-6-13-11/h2,9-11H,1,3-7H2/t9-,10-,11+/m0/s1
InChIKeyZEKGTIZQWMGUHR-GARJFASQSA-N
XLogP1.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 11159902
(1S,3R,6S,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one
CID 101115137
1-[(2S,4aS,8aR)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]prop-2-en-1-one
CID 21771106
(2R,4aS,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 71506917
(1S,3R,6R,8S,10R)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one
CID 101115138
(2S,4aS,8aR)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 101161695
(2R,4aS,8aR)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one
CID 101161696
(1R,3S,6R,8R,10S)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one
CID 101161703
(1R,3S,6S,8R,10S)-6-prop-2-enyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-5-one
CID 101161704
(2S,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
CID 101161708
(2R,4aS,8aR)-8a-methyl-2-prop-2-enyl-4a,6,7,8-tetrahydro-4H-pyrano[3,2-b]pyran-3-one
CID 101161709
1-(1,4-Dioxan-2-yl)oct-7-en-1-one
CID 107011118

Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The IUPAC name of (2S,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one (CID 11389971) is (2S,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one.
What is the SMILES notation for (2S,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The canonical SMILES for (2S,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one is C=CC[C@@H]1O[C@H]2CCCO[C@@H]2CC1=O.
What is the InChIKey of (2S,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
The InChIKey is ZEKGTIZQWMGUHR-GARJFASQSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-4-9-8(12)7-11-10(14-9)5-3-6-13-11/h2,9-11H,1,3-7H2/t9-,10-,11+/m0/s1.
What are the key properties of (2S,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one?
(2S,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one has a molecular weight of 196.25 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aS)-2-prop-2-enyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-3-one is sourced from PubChem (CID 11389971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).