(2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol

C21H30O4 — CID 70697981

IUPAC(2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol
SMILESC[C@@H](CCCc1ccoc1)C[C@@H](O)C[C@]1(C)O[C@@H]1CCc1ccoc1
InChIInChI=1S/C21H30O4/c1-16(4-3-5-17-8-10-23-14-17)12-19(22)13-21(2)20(25-21)7-6-18-9-11-24-15-18/h8-11,14-16,19-20,22H,3-7,12-13H2,1-2H3/t16-,19+,20+,21-/m0/s1
InChIKeyAUEKROIOGGQZNX-ZXNZYJFHSA-N
MW346.47 g/mol
LogP4.76
Rot. Bonds11

About (2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol

(2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol (PubChem CID 70697981) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol.

Molecular Properties

Compound Name(2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol
PubChem CID70697981
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol
SMILESC[C@@H](CCCc1ccoc1)C[C@@H](O)C[C@]1(C)O[C@@H]1CCc1ccoc1
InChIInChI=1S/C21H30O4/c1-16(4-3-5-17-8-10-23-14-17)12-19(22)13-21(2)20(25-21)7-6-18-9-11-24-15-18/h8-11,14-16,19-20,22H,3-7,12-13H2,1-2H3/t16-,19+,20+,21-/m0/s1
InChIKeyAUEKROIOGGQZNX-ZXNZYJFHSA-N
XLogP4.76
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol?
The IUPAC name of (2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol (CID 70697981) is (2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol.
What is the SMILES notation for (2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol?
The canonical SMILES for (2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol is C[C@@H](CCCc1ccoc1)C[C@@H](O)C[C@]1(C)O[C@@H]1CCc1ccoc1.
What is the InChIKey of (2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol?
The InChIKey is AUEKROIOGGQZNX-ZXNZYJFHSA-N. The full InChI is InChI=1S/C21H30O4/c1-16(4-3-5-17-8-10-23-14-17)12-19(22)13-21(2)20(25-21)7-6-18-9-11-24-15-18/h8-11,14-16,19-20,22H,3-7,12-13H2,1-2H3/t16-,19+,20+,21-/m0/s1.
What are the key properties of (2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol?
(2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol has a molecular weight of 346.47 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-7-(furan-3-yl)-1-[(2S,3R)-3-[2-(furan-3-yl)ethyl]-2-methyloxiran-2-yl]-4-methylheptan-2-ol is sourced from PubChem (CID 70697981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).