(3S,4S,6S)-2-(but-3-enoxymethyl)-6-methoxy-3,4,5-trimethyloxane

C14H26O3 — CID 159537693

IUPAC(3S,4S,6S)-2-(but-3-enoxymethyl)-6-methoxy-3,4,5-trimethyloxane
SMILESC=CCCOCC1O[C@H](OC)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C14H26O3/c1-6-7-8-16-9-13-11(3)10(2)12(4)14(15-5)17-13/h6,10-14H,1,7-9H2,2-5H3/t10-,11-,12?,13?,14-/m0/s1
InChIKeyVCGYBZYYDNUNLL-LFSIAQGGSA-N
MW242.36 g/mol
LogP2.86
Rot. Bonds6

About (3S,4S,6S)-2-(but-3-enoxymethyl)-6-methoxy-3,4,5-trimethyloxane

(3S,4S,6S)-2-(but-3-enoxymethyl)-6-methoxy-3,4,5-trimethyloxane (PubChem CID 159537693) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is (3S,4S,6S)-2-(but-3-enoxymethyl)-6-methoxy-3,4,5-trimethyloxane.

Molecular Properties

Compound Name(3S,4S,6S)-2-(but-3-enoxymethyl)-6-methoxy-3,4,5-trimethyloxane
PubChem CID159537693
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Name(3S,4S,6S)-2-(but-3-enoxymethyl)-6-methoxy-3,4,5-trimethyloxane
SMILESC=CCCOCC1O[C@H](OC)C(C)[C@@H](C)[C@@H]1C
InChIInChI=1S/C14H26O3/c1-6-7-8-16-9-13-11(3)10(2)12(4)14(15-5)17-13/h6,10-14H,1,7-9H2,2-5H3/t10-,11-,12?,13?,14-/m0/s1
InChIKeyVCGYBZYYDNUNLL-LFSIAQGGSA-N
XLogP2.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.86
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 (3S,4S,6S)-2-(but-3-enoxymethyl)-6-methoxy-3,4,5-trimethyloxane?
The IUPAC name of (3S,4S,6S)-2-(but-3-enoxymethyl)-6-methoxy-3,4,5-trimethyloxane (CID 159537693) is (3S,4S,6S)-2-(but-3-enoxymethyl)-6-methoxy-3,4,5-trimethyloxane.
What is the SMILES notation for (3S,4S,6S)-2-(but-3-enoxymethyl)-6-methoxy-3,4,5-trimethyloxane?
The canonical SMILES for (3S,4S,6S)-2-(but-3-enoxymethyl)-6-methoxy-3,4,5-trimethyloxane is C=CCCOCC1O[C@H](OC)C(C)[C@@H](C)[C@@H]1C.
What is the InChIKey of (3S,4S,6S)-2-(but-3-enoxymethyl)-6-methoxy-3,4,5-trimethyloxane?
The InChIKey is VCGYBZYYDNUNLL-LFSIAQGGSA-N. The full InChI is InChI=1S/C14H26O3/c1-6-7-8-16-9-13-11(3)10(2)12(4)14(15-5)17-13/h6,10-14H,1,7-9H2,2-5H3/t10-,11-,12?,13?,14-/m0/s1.
What are the key properties of (3S,4S,6S)-2-(but-3-enoxymethyl)-6-methoxy-3,4,5-trimethyloxane?
(3S,4S,6S)-2-(but-3-enoxymethyl)-6-methoxy-3,4,5-trimethyloxane has a molecular weight of 242.36 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6S)-2-(but-3-enoxymethyl)-6-methoxy-3,4,5-trimethyloxane is sourced from PubChem (CID 159537693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).