2-[(2R,3R,4R)-4-ethoxy-2-methoxy-7-methylideneoxepan-3-yl]ethanol

C12H22O4 — CID 89338542

IUPAC2-[(2R,3R,4R)-4-ethoxy-2-methoxy-7-methylideneoxepan-3-yl]ethanol
SMILESC=C1CC[C@@H](OCC)[C@@H](CCO)[C@H](OC)O1
InChIInChI=1S/C12H22O4/c1-4-15-11-6-5-9(2)16-12(14-3)10(11)7-8-13/h10-13H,2,4-8H2,1,3H3/t10-,11-,12-/m1/s1
InChIKeyCPGDLSASLDYTHT-IJLUTSLNSA-N
MW230.30 g/mol
LogP1.69
Rot. Bonds5

About 2-[(2R,3R,4R)-4-ethoxy-2-methoxy-7-methylideneoxepan-3-yl]ethanol

2-[(2R,3R,4R)-4-ethoxy-2-methoxy-7-methylideneoxepan-3-yl]ethanol (PubChem CID 89338542) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-[(2R,3R,4R)-4-ethoxy-2-methoxy-7-methylideneoxepan-3-yl]ethanol.

Molecular Properties

Compound Name2-[(2R,3R,4R)-4-ethoxy-2-methoxy-7-methylideneoxepan-3-yl]ethanol
PubChem CID89338542
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-[(2R,3R,4R)-4-ethoxy-2-methoxy-7-methylideneoxepan-3-yl]ethanol
SMILESC=C1CC[C@@H](OCC)[C@@H](CCO)[C@H](OC)O1
InChIInChI=1S/C12H22O4/c1-4-15-11-6-5-9(2)16-12(14-3)10(11)7-8-13/h10-13H,2,4-8H2,1,3H3/t10-,11-,12-/m1/s1
InChIKeyCPGDLSASLDYTHT-IJLUTSLNSA-N
XLogP1.69
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R)-4-ethoxy-2-methoxy-7-methylideneoxepan-3-yl]ethanol?
The IUPAC name of 2-[(2R,3R,4R)-4-ethoxy-2-methoxy-7-methylideneoxepan-3-yl]ethanol (CID 89338542) is 2-[(2R,3R,4R)-4-ethoxy-2-methoxy-7-methylideneoxepan-3-yl]ethanol.
What is the SMILES notation for 2-[(2R,3R,4R)-4-ethoxy-2-methoxy-7-methylideneoxepan-3-yl]ethanol?
The canonical SMILES for 2-[(2R,3R,4R)-4-ethoxy-2-methoxy-7-methylideneoxepan-3-yl]ethanol is C=C1CC[C@@H](OCC)[C@@H](CCO)[C@H](OC)O1.
What is the InChIKey of 2-[(2R,3R,4R)-4-ethoxy-2-methoxy-7-methylideneoxepan-3-yl]ethanol?
The InChIKey is CPGDLSASLDYTHT-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-15-11-6-5-9(2)16-12(14-3)10(11)7-8-13/h10-13H,2,4-8H2,1,3H3/t10-,11-,12-/m1/s1.
What are the key properties of 2-[(2R,3R,4R)-4-ethoxy-2-methoxy-7-methylideneoxepan-3-yl]ethanol?
2-[(2R,3R,4R)-4-ethoxy-2-methoxy-7-methylideneoxepan-3-yl]ethanol has a molecular weight of 230.30 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R)-4-ethoxy-2-methoxy-7-methylideneoxepan-3-yl]ethanol is sourced from PubChem (CID 89338542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).