(4aS,8Z,12aR)-3,4,4a,6,7,10,12,12a-octahydro-2H-pyrano[3,2-b][1,5]dioxecine

C11H18O3 — CID 10821811

IUPAC(4aS,8Z,12aR)-3,4,4a,6,7,10,12,12a-octahydro-2H-pyrano[3,2-b][1,5]dioxecine
SMILESC1=C\COC[C@H]2OCCC[C@@H]2OCC/1
InChIInChI=1S/C11H18O3/c1-2-6-12-9-11-10(13-7-3-1)5-4-8-14-11/h1-2,10-11H,3-9H2/b2-1-/t10-,11+/m0/s1
InChIKeyRNBPEICRLIPTEH-WQJDUCKJSA-N
MW198.26 g/mol
LogP1.53
Rot. Bonds

About (4aS,8Z,12aR)-3,4,4a,6,7,10,12,12a-octahydro-2H-pyrano[3,2-b][1,5]dioxecine

(4aS,8Z,12aR)-3,4,4a,6,7,10,12,12a-octahydro-2H-pyrano[3,2-b][1,5]dioxecine (PubChem CID 10821811) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (4aS,8Z,12aR)-3,4,4a,6,7,10,12,12a-octahydro-2H-pyrano[3,2-b][1,5]dioxecine.

Molecular Properties

Compound Name(4aS,8Z,12aR)-3,4,4a,6,7,10,12,12a-octahydro-2H-pyrano[3,2-b][1,5]dioxecine
PubChem CID10821811
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(4aS,8Z,12aR)-3,4,4a,6,7,10,12,12a-octahydro-2H-pyrano[3,2-b][1,5]dioxecine
SMILESC1=C\COC[C@H]2OCCC[C@@H]2OCC/1
InChIInChI=1S/C11H18O3/c1-2-6-12-9-11-10(13-7-3-1)5-4-8-14-11/h1-2,10-11H,3-9H2/b2-1-/t10-,11+/m0/s1
InChIKeyRNBPEICRLIPTEH-WQJDUCKJSA-N
XLogP1.53
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.53
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

(1R,3R,8R,10R)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-ene
CID 53235928
(4aR,8aS)-2-[(4aR,8aS)-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-2-yl]-2,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran
CID 134979960
(3R,8R)-2,7,11-trioxatricyclo[8.5.0.03,8]pentadec-13-ene
CID 135040370
(2R,3S,6R)-6-butyl-3-methoxy-2-(methoxymethyl)-3,6-dihydro-2H-pyran
CID 162417336
(1S,9E,11R)-2,12-dioxabicyclo[9.4.0]pentadec-9-ene
CID 10488669
(2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane
CID 10537245
(2R,3S)-3-pent-4-enoxy-2-(prop-2-enoxymethyl)oxane
CID 10538033
5H-Cyclohepta-1,4-dioxin, 2,3,4a,6,7,9a-hexahydro-, cis-
CID 91691140
5H-Cyclohepta-1,4-dioxin, 2,3,4a,6,7,9a-hexahydro-, trans-
CID 91701281
(4Z)-4-ethylidene-3-methoxy-2-methyloxane
CID 88988818
4-Ethylidene-3-methoxy-2-methyloxane
CID 123417207
2,5,8,11-Tetraoxabicyclo[10.4.0]hexadec-13-ene
CID 123498382

Frequently Asked Questions

What is the IUPAC name of (4aS,8Z,12aR)-3,4,4a,6,7,10,12,12a-octahydro-2H-pyrano[3,2-b][1,5]dioxecine?
The IUPAC name of (4aS,8Z,12aR)-3,4,4a,6,7,10,12,12a-octahydro-2H-pyrano[3,2-b][1,5]dioxecine (CID 10821811) is (4aS,8Z,12aR)-3,4,4a,6,7,10,12,12a-octahydro-2H-pyrano[3,2-b][1,5]dioxecine.
What is the SMILES notation for (4aS,8Z,12aR)-3,4,4a,6,7,10,12,12a-octahydro-2H-pyrano[3,2-b][1,5]dioxecine?
The canonical SMILES for (4aS,8Z,12aR)-3,4,4a,6,7,10,12,12a-octahydro-2H-pyrano[3,2-b][1,5]dioxecine is C1=C\COC[C@H]2OCCC[C@@H]2OCC/1.
What is the InChIKey of (4aS,8Z,12aR)-3,4,4a,6,7,10,12,12a-octahydro-2H-pyrano[3,2-b][1,5]dioxecine?
The InChIKey is RNBPEICRLIPTEH-WQJDUCKJSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-6-12-9-11-10(13-7-3-1)5-4-8-14-11/h1-2,10-11H,3-9H2/b2-1-/t10-,11+/m0/s1.
What are the key properties of (4aS,8Z,12aR)-3,4,4a,6,7,10,12,12a-octahydro-2H-pyrano[3,2-b][1,5]dioxecine?
(4aS,8Z,12aR)-3,4,4a,6,7,10,12,12a-octahydro-2H-pyrano[3,2-b][1,5]dioxecine has a molecular weight of 198.26 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8Z,12aR)-3,4,4a,6,7,10,12,12a-octahydro-2H-pyrano[3,2-b][1,5]dioxecine is sourced from PubChem (CID 10821811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).