(2R,4aR,6Z,9Z,11aS)-6-ethenyl-2-phenyl-4a,8,11,11a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxonine

C18H20O3 — CID 11076961

IUPAC(2R,4aR,6Z,9Z,11aS)-6-ethenyl-2-phenyl-4a,8,11,11a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxonine
SMILESC=C/C1=C/C/C=C\C[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C18H20O3/c1-2-15-11-7-4-8-12-16-17(20-15)13-19-18(21-16)14-9-5-3-6-10-14/h2-6,8-11,16-18H,1,7,12-13H2/b8-4-,15-11-/t16-,17+,18+/m0/s1
InChIKeyDLXDWEBHEDUCGN-GJFDPNFRSA-N
MW284.36 g/mol
LogP3.91
Rot. Bonds2

About (2R,4aR,6Z,9Z,11aS)-6-ethenyl-2-phenyl-4a,8,11,11a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxonine

(2R,4aR,6Z,9Z,11aS)-6-ethenyl-2-phenyl-4a,8,11,11a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxonine (PubChem CID 11076961) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (2R,4aR,6Z,9Z,11aS)-6-ethenyl-2-phenyl-4a,8,11,11a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxonine.

Molecular Properties

Compound Name(2R,4aR,6Z,9Z,11aS)-6-ethenyl-2-phenyl-4a,8,11,11a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxonine
PubChem CID11076961
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(2R,4aR,6Z,9Z,11aS)-6-ethenyl-2-phenyl-4a,8,11,11a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxonine
SMILESC=C/C1=C/C/C=C\C[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O1
InChIInChI=1S/C18H20O3/c1-2-15-11-7-4-8-12-16-17(20-15)13-19-18(21-16)14-9-5-3-6-10-14/h2-6,8-11,16-18H,1,7,12-13H2/b8-4-,15-11-/t16-,17+,18+/m0/s1
InChIKeyDLXDWEBHEDUCGN-GJFDPNFRSA-N
XLogP3.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
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 (2R,4aR,6Z,9Z,11aS)-6-ethenyl-2-phenyl-4a,8,11,11a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxonine?
The IUPAC name of (2R,4aR,6Z,9Z,11aS)-6-ethenyl-2-phenyl-4a,8,11,11a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxonine (CID 11076961) is (2R,4aR,6Z,9Z,11aS)-6-ethenyl-2-phenyl-4a,8,11,11a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxonine.
What is the SMILES notation for (2R,4aR,6Z,9Z,11aS)-6-ethenyl-2-phenyl-4a,8,11,11a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxonine?
The canonical SMILES for (2R,4aR,6Z,9Z,11aS)-6-ethenyl-2-phenyl-4a,8,11,11a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxonine is C=C/C1=C/C/C=C\C[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O1.
What is the InChIKey of (2R,4aR,6Z,9Z,11aS)-6-ethenyl-2-phenyl-4a,8,11,11a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxonine?
The InChIKey is DLXDWEBHEDUCGN-GJFDPNFRSA-N. The full InChI is InChI=1S/C18H20O3/c1-2-15-11-7-4-8-12-16-17(20-15)13-19-18(21-16)14-9-5-3-6-10-14/h2-6,8-11,16-18H,1,7,12-13H2/b8-4-,15-11-/t16-,17+,18+/m0/s1.
What are the key properties of (2R,4aR,6Z,9Z,11aS)-6-ethenyl-2-phenyl-4a,8,11,11a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxonine?
(2R,4aR,6Z,9Z,11aS)-6-ethenyl-2-phenyl-4a,8,11,11a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxonine has a molecular weight of 284.36 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,6Z,9Z,11aS)-6-ethenyl-2-phenyl-4a,8,11,11a-tetrahydro-4H-[1,3]dioxino[5,4-b]oxonine is sourced from PubChem (CID 11076961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).