3-[(2R,3R,5S)-5-[[(4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propan-1-ol

C18H32O4 — CID 166933072

IUPAC3-[(2R,3R,5S)-5-[[(4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propan-1-ol
SMILESC=C1C(C[C@H]2C[C@@H](OC)[C@@H](CCCO)O2)O[C@@H](CC)C[C@H]1C
InChIInChI=1S/C18H32O4/c1-5-14-9-12(2)13(3)17(21-14)10-15-11-18(20-4)16(22-15)7-6-8-19/h12,14-19H,3,5-11H2,1-2,4H3/t12-,14+,15+,16-,17?,18-/m1/s1
InChIKeyCCWFGOVJSHTZOZ-WRKAYUAKSA-N
MW312.45 g/mol
LogP3.08
Rot. Bonds7

About 3-[(2R,3R,5S)-5-[[(4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propan-1-ol

3-[(2R,3R,5S)-5-[[(4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propan-1-ol (PubChem CID 166933072) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 3-[(2R,3R,5S)-5-[[(4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2R,3R,5S)-5-[[(4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propan-1-ol
PubChem CID166933072
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name3-[(2R,3R,5S)-5-[[(4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propan-1-ol
SMILESC=C1C(C[C@H]2C[C@@H](OC)[C@@H](CCCO)O2)O[C@@H](CC)C[C@H]1C
InChIInChI=1S/C18H32O4/c1-5-14-9-12(2)13(3)17(21-14)10-15-11-18(20-4)16(22-15)7-6-8-19/h12,14-19H,3,5-11H2,1-2,4H3/t12-,14+,15+,16-,17?,18-/m1/s1
InChIKeyCCWFGOVJSHTZOZ-WRKAYUAKSA-N
XLogP3.08
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-[(2R,3R,5S)-5-[[(4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propan-1-ol?
The IUPAC name of 3-[(2R,3R,5S)-5-[[(4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propan-1-ol (CID 166933072) is 3-[(2R,3R,5S)-5-[[(4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2R,3R,5S)-5-[[(4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2R,3R,5S)-5-[[(4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propan-1-ol is C=C1C(C[C@H]2C[C@@H](OC)[C@@H](CCCO)O2)O[C@@H](CC)C[C@H]1C.
What is the InChIKey of 3-[(2R,3R,5S)-5-[[(4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propan-1-ol?
The InChIKey is CCWFGOVJSHTZOZ-WRKAYUAKSA-N. The full InChI is InChI=1S/C18H32O4/c1-5-14-9-12(2)13(3)17(21-14)10-15-11-18(20-4)16(22-15)7-6-8-19/h12,14-19H,3,5-11H2,1-2,4H3/t12-,14+,15+,16-,17?,18-/m1/s1.
What are the key properties of 3-[(2R,3R,5S)-5-[[(4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propan-1-ol?
3-[(2R,3R,5S)-5-[[(4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propan-1-ol has a molecular weight of 312.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,5S)-5-[[(4R,6S)-6-ethyl-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxyoxolan-2-yl]propan-1-ol is sourced from PubChem (CID 166933072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).