2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol

C17H32O3 — CID 11994130

IUPAC2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol
SMILESCC/C=C/[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CCO)OO1
InChIInChI=1S/C17H32O3/c1-5-8-9-14(6-2)12-17(4)13-15(7-3)16(10-11-18)19-20-17/h8-9,14-16,18H,5-7,10-13H2,1-4H3/b9-8+/t14-,15+,16+,17-/m0/s1
InChIKeyWUWNQYAMHUWBKI-JKVRWEBCSA-N
MW284.44 g/mol
LogP4.26
Rot. Bonds8

About 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol

2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol (PubChem CID 11994130) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol
PubChem CID11994130
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol
SMILESCC/C=C/[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CCO)OO1
InChIInChI=1S/C17H32O3/c1-5-8-9-14(6-2)12-17(4)13-15(7-3)16(10-11-18)19-20-17/h8-9,14-16,18H,5-7,10-13H2,1-4H3/b9-8+/t14-,15+,16+,17-/m0/s1
InChIKeyWUWNQYAMHUWBKI-JKVRWEBCSA-N
XLogP4.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol?
The IUPAC name of 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol (CID 11994130) is 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol.
What is the SMILES notation for 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol?
The canonical SMILES for 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol is CC/C=C/[C@H](CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CCO)OO1.
What is the InChIKey of 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol?
The InChIKey is WUWNQYAMHUWBKI-JKVRWEBCSA-N. The full InChI is InChI=1S/C17H32O3/c1-5-8-9-14(6-2)12-17(4)13-15(7-3)16(10-11-18)19-20-17/h8-9,14-16,18H,5-7,10-13H2,1-4H3/b9-8+/t14-,15+,16+,17-/m0/s1.
What are the key properties of 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol?
2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol has a molecular weight of 284.44 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,6S)-4-ethyl-6-[(E,2R)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]ethanol is sourced from PubChem (CID 11994130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).