(2R)-2-[(2R,3aS,7aR)-2-ethoxy-6-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-5-yl]propan-1-ol

C14H22O3 — CID 11010022

IUPAC(2R)-2-[(2R,3aS,7aR)-2-ethoxy-6-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-5-yl]propan-1-ol
SMILESC=C1C[C@H]2O[C@@H](OCC)C[C@H]2C=C1[C@@H](C)CO
InChIInChI=1S/C14H22O3/c1-4-16-14-7-11-6-12(10(3)8-15)9(2)5-13(11)17-14/h6,10-11,13-15H,2,4-5,7-8H2,1,3H3/t10-,11+,13+,14+/m0/s1
InChIKeySNYMQOOYQPPRCR-OIMNJJJWSA-N
MW238.33 g/mol
LogP2.27
Rot. Bonds4

About (2R)-2-[(2R,3aS,7aR)-2-ethoxy-6-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-5-yl]propan-1-ol

(2R)-2-[(2R,3aS,7aR)-2-ethoxy-6-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-5-yl]propan-1-ol (PubChem CID 11010022) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2R)-2-[(2R,3aS,7aR)-2-ethoxy-6-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-5-yl]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[(2R,3aS,7aR)-2-ethoxy-6-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-5-yl]propan-1-ol
PubChem CID11010022
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(2R)-2-[(2R,3aS,7aR)-2-ethoxy-6-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-5-yl]propan-1-ol
SMILESC=C1C[C@H]2O[C@@H](OCC)C[C@H]2C=C1[C@@H](C)CO
InChIInChI=1S/C14H22O3/c1-4-16-14-7-11-6-12(10(3)8-15)9(2)5-13(11)17-14/h6,10-11,13-15H,2,4-5,7-8H2,1,3H3/t10-,11+,13+,14+/m0/s1
InChIKeySNYMQOOYQPPRCR-OIMNJJJWSA-N
XLogP2.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,3aS,7aR)-2-ethoxy-6-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-5-yl]propan-1-ol?
The IUPAC name of (2R)-2-[(2R,3aS,7aR)-2-ethoxy-6-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-5-yl]propan-1-ol (CID 11010022) is (2R)-2-[(2R,3aS,7aR)-2-ethoxy-6-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-5-yl]propan-1-ol.
What is the SMILES notation for (2R)-2-[(2R,3aS,7aR)-2-ethoxy-6-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-5-yl]propan-1-ol?
The canonical SMILES for (2R)-2-[(2R,3aS,7aR)-2-ethoxy-6-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-5-yl]propan-1-ol is C=C1C[C@H]2O[C@@H](OCC)C[C@H]2C=C1[C@@H](C)CO.
What is the InChIKey of (2R)-2-[(2R,3aS,7aR)-2-ethoxy-6-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-5-yl]propan-1-ol?
The InChIKey is SNYMQOOYQPPRCR-OIMNJJJWSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-16-14-7-11-6-12(10(3)8-15)9(2)5-13(11)17-14/h6,10-11,13-15H,2,4-5,7-8H2,1,3H3/t10-,11+,13+,14+/m0/s1.
What are the key properties of (2R)-2-[(2R,3aS,7aR)-2-ethoxy-6-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-5-yl]propan-1-ol?
(2R)-2-[(2R,3aS,7aR)-2-ethoxy-6-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-5-yl]propan-1-ol has a molecular weight of 238.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,3aS,7aR)-2-ethoxy-6-methylidene-3,3a,7,7a-tetrahydro-2H-1-benzofuran-5-yl]propan-1-ol is sourced from PubChem (CID 11010022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).