(4S,5S)-2,5-dimethyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane

C11H20O2 — CID 58795448

IUPAC(4S,5S)-2,5-dimethyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane
SMILESC=CC[C@H](C)[C@@H]1OC(C)OC[C@@H]1C
InChIInChI=1S/C11H20O2/c1-5-6-8(2)11-9(3)7-12-10(4)13-11/h5,8-11H,1,6-7H2,2-4H3/t8-,9-,10?,11-/m0/s1
InChIKeyBRGXMDUOROWTAM-VKRYWUJJSA-N
MW184.28 g/mol
LogP2.60
Rot. Bonds3

About (4S,5S)-2,5-dimethyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane

(4S,5S)-2,5-dimethyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane (PubChem CID 58795448) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is (4S,5S)-2,5-dimethyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane.

Molecular Properties

Compound Name(4S,5S)-2,5-dimethyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane
PubChem CID58795448
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name(4S,5S)-2,5-dimethyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane
SMILESC=CC[C@H](C)[C@@H]1OC(C)OC[C@@H]1C
InChIInChI=1S/C11H20O2/c1-5-6-8(2)11-9(3)7-12-10(4)13-11/h5,8-11H,1,6-7H2,2-4H3/t8-,9-,10?,11-/m0/s1
InChIKeyBRGXMDUOROWTAM-VKRYWUJJSA-N
XLogP2.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4S,5S)-2,5-dimethyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane?
The IUPAC name of (4S,5S)-2,5-dimethyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane (CID 58795448) is (4S,5S)-2,5-dimethyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane.
What is the SMILES notation for (4S,5S)-2,5-dimethyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane?
The canonical SMILES for (4S,5S)-2,5-dimethyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane is C=CC[C@H](C)[C@@H]1OC(C)OC[C@@H]1C.
What is the InChIKey of (4S,5S)-2,5-dimethyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane?
The InChIKey is BRGXMDUOROWTAM-VKRYWUJJSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-6-8(2)11-9(3)7-12-10(4)13-11/h5,8-11H,1,6-7H2,2-4H3/t8-,9-,10?,11-/m0/s1.
What are the key properties of (4S,5S)-2,5-dimethyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane?
(4S,5S)-2,5-dimethyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane has a molecular weight of 184.28 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2,5-dimethyl-4-[(2S)-pent-4-en-2-yl]-1,3-dioxane is sourced from PubChem (CID 58795448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).