(3R,4S,5S,6S)-5-[(3R)-hex-1-en-3-yl]oxy-6-methoxyoxane-3,4-diol

C12H22O5 — CID 166177098

IUPAC(3R,4S,5S,6S)-5-[(3R)-hex-1-en-3-yl]oxy-6-methoxyoxane-3,4-diol
SMILESC=C[C@@H](CCC)O[C@@H]1[C@@H](OC)OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O5/c1-4-6-8(5-2)17-11-10(14)9(13)7-16-12(11)15-3/h5,8-14H,2,4,6-7H2,1,3H3/t8-,9+,10-,11-,12-/m0/s1
InChIKeySXYROQZAMARHHQ-OSUNSFLBSA-N
MW246.30 g/mol
LogP0.45
Rot. Bonds6

About (3R,4S,5S,6S)-5-[(3R)-hex-1-en-3-yl]oxy-6-methoxyoxane-3,4-diol

(3R,4S,5S,6S)-5-[(3R)-hex-1-en-3-yl]oxy-6-methoxyoxane-3,4-diol (PubChem CID 166177098) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (3R,4S,5S,6S)-5-[(3R)-hex-1-en-3-yl]oxy-6-methoxyoxane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5S,6S)-5-[(3R)-hex-1-en-3-yl]oxy-6-methoxyoxane-3,4-diol
PubChem CID166177098
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(3R,4S,5S,6S)-5-[(3R)-hex-1-en-3-yl]oxy-6-methoxyoxane-3,4-diol
SMILESC=C[C@@H](CCC)O[C@@H]1[C@@H](OC)OC[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O5/c1-4-6-8(5-2)17-11-10(14)9(13)7-16-12(11)15-3/h5,8-14H,2,4,6-7H2,1,3H3/t8-,9+,10-,11-,12-/m0/s1
InChIKeySXYROQZAMARHHQ-OSUNSFLBSA-N
XLogP0.45
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3R,4S,5S,6S)-5-[(3R)-hex-1-en-3-yl]oxy-6-methoxyoxane-3,4-diol?
The IUPAC name of (3R,4S,5S,6S)-5-[(3R)-hex-1-en-3-yl]oxy-6-methoxyoxane-3,4-diol (CID 166177098) is (3R,4S,5S,6S)-5-[(3R)-hex-1-en-3-yl]oxy-6-methoxyoxane-3,4-diol.
What is the SMILES notation for (3R,4S,5S,6S)-5-[(3R)-hex-1-en-3-yl]oxy-6-methoxyoxane-3,4-diol?
The canonical SMILES for (3R,4S,5S,6S)-5-[(3R)-hex-1-en-3-yl]oxy-6-methoxyoxane-3,4-diol is C=C[C@@H](CCC)O[C@@H]1[C@@H](OC)OC[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5S,6S)-5-[(3R)-hex-1-en-3-yl]oxy-6-methoxyoxane-3,4-diol?
The InChIKey is SXYROQZAMARHHQ-OSUNSFLBSA-N. The full InChI is InChI=1S/C12H22O5/c1-4-6-8(5-2)17-11-10(14)9(13)7-16-12(11)15-3/h5,8-14H,2,4,6-7H2,1,3H3/t8-,9+,10-,11-,12-/m0/s1.
What are the key properties of (3R,4S,5S,6S)-5-[(3R)-hex-1-en-3-yl]oxy-6-methoxyoxane-3,4-diol?
(3R,4S,5S,6S)-5-[(3R)-hex-1-en-3-yl]oxy-6-methoxyoxane-3,4-diol has a molecular weight of 246.30 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6S)-5-[(3R)-hex-1-en-3-yl]oxy-6-methoxyoxane-3,4-diol is sourced from PubChem (CID 166177098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).