(2S,3S,5S)-5-(butoxymethyl)-2-methoxy-3-prop-2-enyloxolane

C13H24O3 — CID 66693853

IUPAC(2S,3S,5S)-5-(butoxymethyl)-2-methoxy-3-prop-2-enyloxolane
SMILESC=CC[C@H]1C[C@@H](COCCCC)O[C@@H]1OC
InChIInChI=1S/C13H24O3/c1-4-6-8-15-10-12-9-11(7-5-2)13(14-3)16-12/h5,11-13H,2,4,6-10H2,1,3H3/t11-,12-,13-/m0/s1
InChIKeyJZUPMSRRTDXPIN-AVGNSLFASA-N
MW228.33 g/mol
LogP2.76
Rot. Bonds8

About (2S,3S,5S)-5-(butoxymethyl)-2-methoxy-3-prop-2-enyloxolane

(2S,3S,5S)-5-(butoxymethyl)-2-methoxy-3-prop-2-enyloxolane (PubChem CID 66693853) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (2S,3S,5S)-5-(butoxymethyl)-2-methoxy-3-prop-2-enyloxolane.

Molecular Properties

Compound Name(2S,3S,5S)-5-(butoxymethyl)-2-methoxy-3-prop-2-enyloxolane
PubChem CID66693853
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(2S,3S,5S)-5-(butoxymethyl)-2-methoxy-3-prop-2-enyloxolane
SMILESC=CC[C@H]1C[C@@H](COCCCC)O[C@@H]1OC
InChIInChI=1S/C13H24O3/c1-4-6-8-15-10-12-9-11(7-5-2)13(14-3)16-12/h5,11-13H,2,4,6-10H2,1,3H3/t11-,12-,13-/m0/s1
InChIKeyJZUPMSRRTDXPIN-AVGNSLFASA-N
XLogP2.76
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-(butoxymethyl)-2-methoxy-3-prop-2-enyloxolane?
The IUPAC name of (2S,3S,5S)-5-(butoxymethyl)-2-methoxy-3-prop-2-enyloxolane (CID 66693853) is (2S,3S,5S)-5-(butoxymethyl)-2-methoxy-3-prop-2-enyloxolane.
What is the SMILES notation for (2S,3S,5S)-5-(butoxymethyl)-2-methoxy-3-prop-2-enyloxolane?
The canonical SMILES for (2S,3S,5S)-5-(butoxymethyl)-2-methoxy-3-prop-2-enyloxolane is C=CC[C@H]1C[C@@H](COCCCC)O[C@@H]1OC.
What is the InChIKey of (2S,3S,5S)-5-(butoxymethyl)-2-methoxy-3-prop-2-enyloxolane?
The InChIKey is JZUPMSRRTDXPIN-AVGNSLFASA-N. The full InChI is InChI=1S/C13H24O3/c1-4-6-8-15-10-12-9-11(7-5-2)13(14-3)16-12/h5,11-13H,2,4,6-10H2,1,3H3/t11-,12-,13-/m0/s1.
What are the key properties of (2S,3S,5S)-5-(butoxymethyl)-2-methoxy-3-prop-2-enyloxolane?
(2S,3S,5S)-5-(butoxymethyl)-2-methoxy-3-prop-2-enyloxolane has a molecular weight of 228.33 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-5-(butoxymethyl)-2-methoxy-3-prop-2-enyloxolane is sourced from PubChem (CID 66693853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).